Carbon Letters (2021) 31:427–440 Online ISSN 2233-4998

https://doi.org/10.1007/s42823-020-00171-9 Print ISSN 1976-4251

ORIGINAL ARTICLE

Computational evaluation of the mechanical properties of synthesized

graphene quantum dots under consideration of defects
Moones Rahmandoust1

Received: 15 May 2020 / Revised: 11 July 2020 / Accepted: 26 July 2020 / Published online: 3 August 2020
© Korean Carbon Society 2020

Abstract
The behaviour of semiconducting graphene quantum dots (GQDs), as good candidates for various biological carrier applica-
tions and optical sensing, are necessary to be studied under various conditions. In this study, GQD models were generated
according to the geometrical and chemical specifications of synthesized GQDs to achieve the most realistic models. The
GQDs’ bandgap and distribution of their electric surface charges were obtained using computational chemistry method.
Finite element analysis was conducted on pristine and defective GQDs to study Young and shear modulus. Buckling load and
resonant frequency modes of GQDs were calculated analytically and demonstrated under various boundary conditions. The
dimension of GQDs has an average of 3.5 ± 0.4 nm, with an interlayer spacing of 0.36–0.40 nm. Computational chemistry
studies revealed the characteristic zero-band-gap nature of graphene. Finite element studies showed that the by introduc-
ing the inevitable dislocation, mono atom vacancy and Stone–Wales defects to GQD models, their mechanical properties
reduces to approach data from experimental investigations, whereas an increase in the number of layers does not influence
the obtained results significantly.

Keywords Carbon dots · Finite element method (FEM) · Semiconducting nanomaterial · Defects · Vibrational frequency

Abbreviations 1 Introduction
AD Atomistic dislocation
AV Atom vacancy Amongst various nanomaterials, fluorescent graphene
CNT Carbon nanotube quantum dots (GQDs), as a novel kind of few-layered quan-
DFT Density functional theory tum-sized graphene, have attracted significant attention in
FE Finite element diverse research areas recently. Due to their unique proper-
GQD Graphene quantum dots ties, GQDs are deemed to have vast potential in optical and
HOMO Highest occupied molecular orbitals electrochemical sensing, smart drug delivery, photodynamic
L-J Lennard-Jones therapy, solar cells, theranostics, and bioimaging. These
LUMO Lowest unoccupied molecular orbitals properties include semiconducting behaviour, tunable affin-
MD Molecular dynamics ity to various biomolecules, good functionalization-ability,
QY Quantum yield stable fluorescent emission, chemical stability and high bio-
SW Stone–Wales compatibility [1]. Thus, it is critical to study how various
types, directions and magnitudes of external loads influence
them under various boundary conditions.
Various techniques were used to study the mechanical
behaviour of perfect and defective graphene sheets and gra-
phene nanoribbons, ranging from experimental to a variety
of computational and analytical approaches. In computa-
tional studies, however, models are generally generated
* Moones Rahmandoust according to the limitations imposed by the employed tech-
m_rahmandoust@sbu.ac.ir nique, rather than data from experimental observations.
Furthermore, natural atomistic dislocation (AD) defects,
1
Protein Research Center, Shahid Beheshti University G.C, otherwise referred to as the perturbation in the location of
Velenjak, Tehran 1983969411, Iran

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428
atoms from their ideal states in the perfect hexagonal lattice,
are not generally considered in the mechanical modelling of
graphene.
1.1 Review of literature
1.1.1 Experimental synthesis of GQDs
Thermal decomposition of citric acid was a technique that
was introduced in 2012, as a cost-effective and facile bot-
tom-up route for the fabrication of GQDs in aqueous solu-
tion [2]. In the mentioned technique, citric acid was heated at
200 °C for 30 min. Later, various synthesis conditions were
tested, however, due to lack of systematic control over syn-
thesis conditions, no significant improvement was achieved
in terms of the final particles’ quantum yields (QYs) [3].
Recently, it was shown that by employing a systematic
approach, Dong et al.’s technique for the cost-effective syn-
thesis of GQDs can be significantly improved to provide
enhanced fluorescent properties [4].
1.1.2 Mechanical properties of GQDs
Graphene-based materials with sp2 hexagonal carbon lat-
tice, including graphene sheets, graphene nanoribbons, and
carbon nanotubes (CNTs) are categorized in the group of
very stiff and strong materials, in terms of elastic modulus
and tensile strength, respectively. Due to their strong and
stable sp2 covalent bonds, the structures exhibit a very high
Young’s modulus around 1 TPa, which is much higher than
that of stainless steel [5–9]. It is because of these favourable
mechanical properties that the graphene family has attracted
much interest as nano-reinforcements, and as scaffolds and
carries for many advanced biological applications [10–13].
1.1.2.1 Experimental studies The mechanical performance
of graphite and graphene was initially studied in 2008, using
nanoindentation technique by an atomic force microscope
(AFM). Based on the technique, Young’s modulus of around
1.0 TPa and intrinsic strength of 130 GPa was reported for
graphite [14]. Graphene paper, as it was termed by Chen
et al. was fabricated and studied almost at the same time
in 2008. Their results revealed a combination of excellent
mechanical, thermal and electrical conductivity properties,
as well as high biocompatibility for the material [15]. Later
in 2009, single-layered graphene was subjected to tension
and compression reporting that although graphene flakes
embedded in the experimental set-up were capable of sus-
taining over 1.3% of tensile strains, compression loading
above 0.7% was no more possible [16]. In another investiga-
tion, Rasuli et al. investigated the mechanical properties of
few-layered graphene cantilever using AFM and compared
the result with that obtained by the computational quantum
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Carbon Letters (2021) 31:427–440
mechanical modelling method, i.e. the density functional
theory (DFT). The experimental set-up reported Young’s
modulus of around 0.7 TPa, whereas the value was reported
to be equal to around 0.8 TPa in DFT modelling. They also
mentioned that Young’s modulus and threshold shearing
force values not only depend on the direction of the applied
force but also the edge-orientation, as to be zigzag or arm-
chair [17].
1.1.2.2 Theoretical studies In investigating the mechani-
cal properties of the graphene family, a variety of computa-
tional and analytical approaches has been employed.
Analytical Mohammadi et al. studied the buckling behav-
iour of orthotropic rectangular nanoplates. They employed
nonlocal elasticity theory to derive governing equations
for shear buckling of orthotropic single-layered graphene
sheets [18]. In 2017, mechanical properties of nano-heter-
ostructures of a graphene sheet were studied and compared
with other two-dimensional nanomaterials such as MoS2,
hBN, and stanene analytically, seeking enhanced mechanical
strength of the heterostructures, when employed in various
devices. Efficient closed-form expressions for the equivalent
elastic properties of such multi-layered hexagonal nano-het-
erostructures were obtained [19].
Density functional theory Computational quantum
mechanical modelling was one of the pioneer investigation
technique employed to obtain the mechanical properties
of graphene sheets. In 2000 Lier et al. used ab initio DFT
to obtain Young’s modulus of graphene equal to 1.11 TPa
[20]. As mentioned earlier, as a tool for completing their
experimental findings, DFT was also used by Rasuli et al.
to investigate the mechanical properties of few-layered
graphene cantilever, reporting Young’s modulus of around
0.8 TPa [17]. Ni et al. focused on anisotropic mechani-
cal properties of graphene sheets using MD studies [21],
whereas Min et al. employed the same method to focus
on shear deformation of the structure, reporting it to be
reported graphene to be a promising mechanical material.
They also used analytical theory studies based on kinetic
analysis to confirm their results [22]. Other than the men-
tioned techniques, structural mechanics and continuum
mechanics FE simulations were extensively employed to
investigate mechanical properties of graphene-family. In
2010, Shokrieh and Rafiee used a linkage between lattice
molecular structure and equivalent discrete frame struc-
ture to achieve analytical formulations for predicting the
elastic moduli of graphene sheets and CNTs. Unlike what
observed in few MD simulations before, they reported
isotropic behaviour in graphene sheets and validated
their findings through comparison with finite element
(FE) models and published experimental results [23].
In 2019, Qin et al. studied the influence of temperature
and the direction of applied load on carbon honeycomb
Carbon Letters (2021) 31:427–440
and graphene, using MD simulation. Their investigations
also admit that an isotropic behaviour can be observed in
two-dimensional graphene, whereas in the case of three-
dimensional carbon honeycomb, anisotropic mechanical
properties was prominent [24].
FE method The elastic behaviour of graphene sheets has
been extensively studied in various sizes and number of
layers before and in more recent papers, the influence of
temperature variation or a kind of defect in the structure is
generally considered, which are reviewed in the following
section. However, focus on the buckling load and natural
frequency of the nanostructure, or its vibrational behaviour
using the FE method, has been somewhat a newer topic
of interest.
It was in 2005 when Reddy et al. specifically targeted
the investigations of mechanical properties of sp2 struc-
tured carbon materials using the FE method. They initially
used truss beam elements to represent covalent C–C bond
on graphene sheets. Later, they announced Euler–Ber-
noulli beam elements as a better replacement for model-
ling the mechanical behaviour of graphene-family [25]. In
2009, Sakhaee-Pour studies the major mechanical proper-
ties of single-layered graphene sheet using both atomistic
models, which was based on the mechanical properties
of each C–C bond, as well as continuum model, which
was considering the nanosheet as a whole. He showed
the effect of edge-structure and chirality on the resulted
mechanical properties of the sheet and proved the accu-
racy of the atomistic modelling by comparing the results
with the reported values in the literature [26]. Scarpa et al.
also studied the elastic modulus of single-layered graphene
sheets based on a cellular material mechanics theory. They
used truss beam elements and tried to provide an insight
into the deformation mechanism of graphene sheets that
are exposed to small uniaxial strain and pure shear load-
ings [27]. Later on, the effect of size and edge-structure on
non-linear mechanical properties of graphene nanoribbons
was investigated, using an atomistic spring-based, non-
linear FE method, in a way that the force–displacement
curve was utilized to represent the interaction between
atoms. Bond deformations were simulated using torsional
springs for angle variations and using uniaxial compres-
sion springs for bond stretching. According to their results,
both linear and non-linear mechanical properties of the
graphene nanoribbons are strongly dependent on their chi-
rality and size [28]. Wang et al. calculated Poisson’s ratio
and Young’s modulus in zigzag and armchair graphene
nanofilms. They reported a notable change in the mechani-
cal behaviour of armchair and zigzag models, so that by
increasing the model’s width for a constant length of the
graphene nanofilms, Young’s moduli showed a decrease
and an increase in the armchair- and the zigzag-edge gra-
phene, respectively, in the range of 0.5 to 0.7 TPa [29].
429
1.1.3 Influence of atomistic defects
Some defects are almost inevitable in experimentally syn-
thesized graphene-family and at times, they are even favour-
able for some applications. Hence, due to the considerable
influence of defects and their extent of existence on the
mechanical, thermal and electrical properties of graphene-
based nanomaterials, investigation on the effect of atomistic
or structural imperfections become vital. Based on funda-
mental real-time observations on the mechanism and dynam-
ics of the formation of defects in graphene-based materials
at atomic-scale, topological defects, namely atom vacancies
(AV), which in turn leads to a reconstruction of vacant sites
and formation of other well-known defects such as the Stone-
Wales (SW) defect (the pentagon-heptagon ring defect), and
purposely introduced heterojunction defects such as kink
junctions or welding in CNTs [30] occur naturally in gra-
phene family, during both material production processes and
chemical treatments. As a result of these defects theoretical
and experimental investigations report different values for
a specific property of an identical particle. Therefore, the
study of the influence of defects on the major properties of
this class of nanomaterials is necessary.
Although the inevitable defects in graphene family were
first predicted by Savetat et al. in 1999, explaining the reason
behind the low shear modulus for CNTs tested by an AFM
[31], the AV and SW defects were experimentally observed
and reported to be unavoidable imperfections in the structure
of CNTs, making pristine CNTs experimentally inaccessible
in 2007 by Jespersen and Nygard [32]. In 2009, a series of
computational research on the influence of various extents
of AD, AV and SW on Young’s modulus and shear modulus
of single and few-layered zigzag and armchair CNTs, was
conducted using FE modelling [5–9, 33].
It was in 2012 when Jing et al. used MD to model the
influence of AV and SW defects on Young’s modulus of gra-
phene sheets [34]. Later, Wang et al. investigated the effect
of side, the number of layers and SW defect on the elastic
mechanical properties of few-layered graphene nanofilm.
They also employed a molecular structural mechanics FE
method for the investigation [35]. In 2016 Xu et al. employed
the same computational technique to investigate the elastic
properties of graphene nanoribbons with several repeating
SW defects, which create tilt grain boundaries in the struc-
ture. They also considered the misorientation angles- and
edge-effect in defected graphene nanoribbons [36]. In the
latest investigations of the influence of defects on major
elastic properties of graphene, the influences of the edge-
effect, as being zigzag or armchair, along with the exist-
ence of periodic and regular AV defects on the equivalent
elastic modulus of graphene have been also studied using
Monte Carlo based FE method. The results were compared
for the structure under uniaxial tension and shear stress,
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revealing that the influence of AV defect is less remarkable
in the graphene under shear stress [37]. On the other hand,
Li et al. used MD technique to study the influence of AV
and SW defects on the mechanical and thermal properties
of graphene, under consideration edge-effect, reporting the
significant influence of defect on reducing the mechanical
properties of the structure, due to being more susceptible to
cracks and local stress concentration points [38]. The influ-
ence of AV defect was also considered using the same tech-
nique to study how it influences the mechanical properties
and the fracture behaviour of ψ-graphene, which is a new
two-dimensional allotrope of carbon incorporating 5–6–7
carbon rings. They stretched the structure at various angles,
removing some atoms from it, which seriously influenced
the tensile properties of ψ-graphene [39].
1.1.4 Study of buckling and vibrational frequencies
Despite the large number of studies on buckling behaviour
and vibrational frequencies of CNTs, literature on investi-
gating the mechanical behaviours in graphene is rather lim-
ited [40]. In one of the initial investigations, Sakhaee-pour
employed atomistic modelling to study the elastic buckling
behaviour of defect-free single-layered graphene sheet under
cantilever boundary condition [41]. Later, Anjomshoa et al.
considered that multi-layered graphene is placed over an
elastic substrate and studied its buckling behaviour using
nonlocal elastic theory [42] and Fadaee employed an analyti-
cal approach to obtain elastic buckling in defective annular
graphene sheet [43]. In 2018, AV defects were introduced
to the structure and Monte Carlo based FE was employed
to analyze buckling behaviour of defected graphene [44].
Molecular mechanics was also employed as a tool to ana-
lyze the non-linear buckling of single-layered graphene very
recently [45].
Vibration frequencies of graphene sheets were experi-
mental studied in 2008 [46, 47]. However, related theoretical
studies were rare, until 2012 when the vibrational analysis
of graphene was performed first by an equivalent solid sur-
face [48] and then by an equivalent square-meshed surface
[49]. Later in 2017, Lu et al. developed another simplified
model for three- to six-layered graphene sheet in which
only the two outermost layers were tensioned [50]. In 2018,
Monte Carlo based FE technique was employed to study
AV defected graphene sheet’s vibrational frequency [51],
followed by Namnabat et al.’s FE studies on vibrations of
double-layered graphene [52].
1.1.5 Conclusion
Although MD studies are considered to be the most accu-
rate in the study of mechanical properties of nanostructures,
when no temperature effect is considered, atomistic FE
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Carbon Letters (2021) 31:427–440
modelling is very accurate and much faster. Furthermore,
in case of inevitable geometrical defects in true atomic
structure, where some atoms are missing or they are dislo-
cated from the ideal hexagonal lattice, as well as the study
of the vibrational frequencies, FE simulations can be more
comprehensive, due to the consideration of empirical force
field potential functions, which are typically validated using
DFT. Furthermore, in the study of defects, major attention
has been generally paid to SW and AV defects, whereas the
influence of the natural AD, as another inevitable geometri-
cal defect, on the mechanical properties of graphene sheets
in not investigated. Hence, in this manuscript, the details
of the topological and geometrical specifications of the
undoped high-QY GQDs are first obtained from experimen-
tally synthesized nano-sized graphene. The highest-occu-
pied- and lowest-unoccupied- molecular-orbitals (HOMO
and LUMO) of GQDs and natural dislocation of atoms are
extracted for the structure using computational chemistry
studies. Finally, assigned material and geometric properties
to model GQDs are elaborated and using the FE analysis,
the mechanical behaviour of pristine and defective GQDs are
studied under external loads at various directions. Critical
buckling load and natural vibrational frequencies of GQDs
are analytically obtained and modelled using FE modelling.
A concise explanation of the findings of the whole inves-
tigation on elastic properties of GQDs is brought in the
conclusion.
2 Methods
2.1 Precursor materials
All chemicals were purchased from Merck at analytically
pure state.
2.2 Synthesis of GQDs
One g of citric acid was thermally decomposed at different
temperatures and heating durations [53]. As a result of heat-
ing, a dark brown liquid was obtained, which was neutral-
ized to pH 7.0 by dropwise adding of 0.5 M NaOH, under
vigorous stirring. The emission intensity and QY’s of the
produced GQDs were obtained and compared, showing that
the highest QY was attained for GQD solution fabricated
from heating citric acid at 160 °C, for 55 min and neutral-
ized to pH 7.0.
2.3 Characterization
The obtained GQDs were studied to determine particle size
using both non–contact AFM (VEECO, USA) and Nano-
phox dynamic light scattering (DLS) (Germany) in 90°
Carbon Letters (2021) 31:427–440
scattering angle. WSXM software was used to analyse AFM
results [54]. For X-Ray Diffraction, the samples were freeze-
dried and analysed using PANalytical company’s X’Pert
PRO MPD 2009 (Netherlands). PerkinElmer’s LAMBDA
950 UV/Vis/NIR (USA) and Varian Cary Eclipse Fluores-
cence (Agilent, USA) spectrophotometers were employed to
study the optical properties of the samples.
2.4 Frontier molecular orbital modelling
In chemistry, the HOMO and LUMO states are defined as
the highest-occupied- and lowest-unoccupied- molecular-
orbitals. In semiconducting materials, like few-layered gra-
phene, the HOMO and LUMO states, represent the valance
and the conduction bands, respectively, the difference of
which shows the energy bandgap of the material. The fron-
tier molecular orbitals of single-layered GQD molecule were
modelled using commercial Gaussian 09 W software, ver-
sion 9.5. Graphene quantum dots were hydrogen saturated
on edges and were then modelled first in a perfect hexagonal
state, and finally when the energy of the designed model
was minimized using Brenner function potential, leading
to inevitable AD defects in atom sites. The energy gap of
GQDs was obtained by employing density functional theory
calculations using the B3LYP/6-31G basis set.
2.5 Finite element modelling
2.5.1 C–C chemical bonds
To obtain the mechanical properties of graphene quantum
dots, Euler–Bernoulli beam was selected to represent cova-
lent sp2 carbon–carbon bonds. The material properties of the
isotropic elastic beam element, representing the C–C bonds,
were calculated for length b, the moment of inertia I, and
cross-section area A. The strain energy for an axial load P is
b
P2
∫0
EA
UP = db = (Δb)2 (1)
2EA 2b
In case of a pure bending moment M, U is equal to
b
M2
∫0
EI
UM = db = (Δ𝛼)2 (2)
2EI 2b
Similarly, twisting moment T makes the strain energy
equal to
b where n defines the buckling mode. The structure’s moment
T2
∫0
GJ
UT = db = (Δ𝛽)2 (3)
2GJ 2b
where ∆b, ∆α and ∆β are the deformations of the axial,
bending and twisting angles respectively, as shown in
Fig. 1a, one obtains the tensile stiffness (EA), bending
431
stiffness (EI) and torsion rigidity (GJ) of the structural model
in terms of the molecular mechanics’ force constants 𝑘𝑟, 𝑘𝜃
and 𝑘𝜑 as follows:
EA EI GJ
kr = , k𝜃 = and k𝜑 = (4)
b b b
Figure 1a provides the calculated elastic properties for each
beam element. After assigning the properties of each bond, the
net reaction force P, resulted from applied external displace-
ment boundary condition, ∆L, as shown in Fig. 1b, can provide
the stress and the strain for a GQD of length L.
2.5.2 Interlayer interactions
To study the effect of the number of layers on the mechani-
cal properties of GQDs, the Lennard-Jones (L-J) force was
defined to adequately describe the weak van der Waals interac-
tion between the non-covalently bonded carbon atoms of each
two layers, s follows:
[ ( )12 ( )6 ]
4𝜀 𝜎 𝜎
FL−J = −12 +6 (5)
r r r
where, the terms σ is the distance (in nm) at which the
interaction potential becomes zero and ɛ is the minimum
potential (in kJ mol−1) acting between the two interacting
particles. These two parameters, know as the L-J parameters,
determine the nature and strength of the interaction and are
material-specific. Because the L-J force is non-material,
spring element with no mass was selected to demonstrate
this type of interaction and the spring force is calculated
simply by F = kΔr, where k the spring constant is obtained
calculated in the operative domain of 0.33 < r < 0.38 nm, as
shown in Fig. 1b. Figure 1c shows the connecting springs
between carbons of two different layers.
2.6 Critical buckling load and natural frequencies
The buckling phenomenon is a type of elastic instability in a
compressed structure, as illustrated schematically in Fig. 1d.
The Euler’s critical buckling load (Pcr), defined below, depends
not only on the shape and geometry of a structure but on its
boundary conditions as well, shown by the concept of the
effective length constant (K).
n2 𝜋 2 EI
Pcr = (6)
(KL)2
of inertia (I) along its diameter, for a disk of diameter d and
thickness t, as illustrated in Fig. 1e, is equal to:
I = 𝜋 ⋅ d4 ∕64 + 𝜋 ⋅ d2 ⋅ t2 ∕48 (7)
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432 Carbon Letters (2021) 31:427–440

Fig. 1 a Material properties

of covalent sp2 carbon–carbon = 651.97 nN/nm
bonds and corresponding force
filed constants, b stiffness of Corresponding force field constants = 0.8758 nN·nm/rad2 b
the spring element representing
L-J force, c connecting springs = 0.2780 nN·nm/rad2
between two layers of graphene,
d applied boundary conditions, = Young’s modulus = = 5.484 × 10-6 N/nm2
e a disk of diameter d and thick-
ness t = Poisson’s ra­o = = 0.27

(a)

240

200
S­ffness (N/A)

160

120

80

40

0
3.3 3.4 3.5 3.6 3.7 3.8
Interatomic distance (A)
(b) (c)
3.8 nm

(d) (e)

As shown in Fig. 2, there are four theoretically differ-
ent modes for buckling and frequency, in which m ̄ is the
structure’s mass per unit length. These different modes of
boundary conditions, their pertaining resonant frequency
and the critical buckling load equations are brought in
Fig. 2a. Definitions of the schematic shapes used to show
various boundary conditions are shown in Fig. 2c.
2.6.1 Modelling of defects
In this study, three various defects have been introduced to
the perfect hexagonal structure of GQDs, including atom-
istic dislocation, mono-atom vacancy and the Stone–Wales
defects. To model the AD defect, molecular dynamics’ DFT
method was employed using the B3LYP/6-31G basis set for

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Carbon Letters (2021) 31:427–440
K = 0.5 K = 0.7
1 1
22.373 15.418
Critical buckling load =
Rotaon: Fixed
Translaon: Fixed
Fig. 2 Various boundary conditions’ corresponding a K value for calculation of critical buckling load and the pertaining first frequency equation,
and b definitions of the illustrated schematic boundary conditions
minimizing the energy of the nanomolecule. The structure
was first modelled in its geometrically perfect arrangement
and was then optimized by minimizing the Brenner function
potential. As a result of this optimization, the atoms moved
from their all-in-plane hexagonal arrangement and deviate
around their original place to some extent. The geometric
data of the optimized GQD structures were extracted from
the computational chemistry software and used in the FE
modelling.
For removing of single atoms from the model, a random
number generator was used to select from the list of car-
bon atoms which are not on the edge of the model and the
pertaining atoms were simply deleted from the data file to
provide AV defect. Finally, the SW defect was introduced
to the perfect hexagonal model by an in-plane 90-degree
rotation of randomly selected bonds that were not placed
on the edges of the GQD structure. The resulted model was
optimized by minimization of the Tersoff-Brenner potential.
3 Results and discussion
3.1 Synthesis of GQDs
In this study, a systematic control over the synthesis condi-
tions lead to the fabrication of GQDs with enhanced QY
value of 34%, which is almost three times higher than that
of common synthesis conditions in 200 °C, 30 min, reported
to be mostly equal to 10.5% [2, 3]. As illustrated in Fig. 3a
433
K = 1.0 K = 2.0
1
3.5156
2
(a)
Rotaon: Free Rotaon: Free
Translaon: Fixed Translaon: Free
(b)
and b, AFM imaging and DLS were used to obtain the topo-
graphic heights and the diameter of the as-prepared undoped
GQDs. Based on the data, the diameter of the GQDs was
obtained to be majorly in the range of about 2.0 to 5.0 nm,
with 3.5 ± 0.4 nm average diameter and the height mostly
between 0.25 and 0.75 nm with the highest population
around 0.4 nm was reported for them, suggesting the pres-
ence of 1 to 3 layers of graphene in GQDs. Figure 3c illus-
trates the XRD diagram of the as-prepared GQDs, which
show the characteristic GQD peaks at 2θ equal to 20 to
26° for 002 hexagonal graphite lattice. According to XRD
analysis, for 2θ of 25°, interlayer spacing of 0.36 nm was
obtained, which admitted the AFM results.
3.2 Frontier molecular orbital modelling
The molecular orbitals and their properties, such as energy
and frontier electron density, are important for determin-
ing the molecular reactive sites. Hence, values of frontier
molecular orbitals or the HOMO and LUMO states, as the
electron donor and acceptor orbitals, respectively, as well
as their corresponding bandgap were obtained for undoped
GQD to reflect the chemical activity of the molecule, as
shown in Fig. 3d, reporting a homogenous distribution of
the density of states on both zigzag and armchair edges of
the GQD, separately. The results also show the characteris-
tic zero-band-gap nature of graphene, with approximately
ΔE = 0.03 eV, as calculated using the 6–31G basis set.
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434 Carbon Letters (2021) 31:427–440

(a) (b)

180
160
140
Intensity (a.u.)

120
100
80
60
40
20
10 20 30 40 50 60 70 80
2θ
(c) (d)

Fig. 3 a AFM result of the synthesized GQDs, b DLS results, c XRD pattern, and d frontier molecular orbitals modelling of the as-prepared
GQDs

3.3 Finite element modelling
Finite element studies on the mechanical behaviour of per-
fect GQDs, with geometries obtained from experimental
characterization, was performed.
3.3.1 Young’s modulus and shear modulus
The effect of the naturally occurring ADs was considered
on the elastic properties of GQDs. The external load was
exerted on GQDs at various angles, as shown in Fig. 4,
reflecting Young’s modulus and shear modulus for GQDs
in their pristine state and when AD defect is introduced to
their structure. According to the obtained results, a rather
isotropic behaviour was observed in GQDs, meaning that
regardless of the direction of the applied load, Young’s
modulus and shear modulus of the GQDs were obtained
to be equal to 1.3 TPa and 0.5 TPa, respectively. However,
as a result of the introduction of the natural AD defect, E
dropped to about 0.8 TPa
Referring to the reviewed literature on investigating
Young’s modulus of graphene sheets using experimental
methods, Young’s modulus was reported to be between 0.7
to 1.0 TPa [14, 16, 17]. In case of computational investi-
gations, however, one can see that the techniques which
consider the structure of graphene in their perfect state,
without any defects, reported E to be 1.0 ± 0.3 TPa [19, 25,
26, 55], whereas, in studies that are based semiempirical
quantum chemistry calculations or based on equivalent
continuum structures, E was obtained to be generally lower
than 1.0 TPa [17, 25, 27]. To be more precise, Reddy et al.
explicitly declared the influence of minimizing the struc-
ture’s potential using Brenner function on the obtained
Young’s modulus of continuum graphene model, reporting
E to reduce from 1.012 TPa in the perfect state to 0.669
TPa in the minimized potential model. As observed in this
study as well, as a result of introducing the inevitable AD
defect according to the Brenner function potential, E was
reduced from about 1.3 to 0.8 TPa and the value ranges
reported so far are in good agreement with the findings of
this investigation. Furthermore, as mentioned earlier, the
isotropic behaviour of the 2D graphene was reported in
MD modelling of the nanomolecule as well [23, 24].

13
Carbon Letters (2021) 31:427–440
Fig. 4 The magnitude of a
Young’s modulus, and b Shear E (TPa) 0 G (TPa)
modulus for pristine and defec- 1.5
tive GQDs bearing axial load at
1.2
various edge orientations
0.9
0.6
90
0.3
0.0
60
(a)
3.3.2 The influence of the defects
Topological defects, such as AD and the SW defects, as
schematically illustrated in Fig. 5a, occur naturally in gra-
phene family, including GQDs. For this purpose, the FE
method was employed to investigate the effect of 0 to 3%
of the SW defect on Young’s modulus of defective GQDs
(Fig. 5b). As one can see, by the introducing over 1% of
the SW defect, a sudden drop is observed in the value of E
in both zigzag and armchair edged GQDs. However, as the
number of defected bonds increases, the value of Young’s
modulus becomes rather steady. On the contrary, in the case
of G, raising of SW defects above 1% causes unsteady rise
and fall in the value of the obtained shear modulus. Edge
effect is not also considerable and regardless of the direction
of applied load, the structure reacts almost the same when
exposed to various extents of SW defect.
The influence of 0 to 5% of mono-AV defect on both
Young’s and shear modulus of the structure was presented in
Fig. 5c. Unlike SW defect, GQDs are sensible to the occur-
rence of AVs in their structure. Both Young’s modulus and
shear modulus of GQDs reduce rather steadily as the number
of missing atoms increase. Finally, as a result of increasing
the number of layers to four, E does not show any significant
change, as shown in Fig. 5d.
3.4 Critical buckling load and vibrational
frequencies
Based on the provided definition for the structure’s
moment of inertia along its diameter, the critical buck-
ling load and first vibrational frequency are analytically
obtained for the perfect and AD-defective GQDs. Accord-
ing to the four major boundary conditions, each leading
435
Prisne GQD Prisne GQD
0
Dislocaon Defect 1.0 Dislocaon defect
0.8
0.6
0.4
30 90 30
0.2
0.0
60 45
45
(b)
to a definite effective length constant, the optimized
mass density was defined and the GQDs were exposed
to compression load, as represented in Fig. 6, to shows
the frequency modes 1 to 10 as obtained by FE model-
ling. In the cantilever boundary condition, for instance,
the critical load was obtained to be 2.3 μN, with the first
frequency modal of the perfect GQD equal to 2.9 THz.
Figure 6 shows the influence of natural AV and SW defects
on the vibrational frequency and the critical buckling load
of GQDs.
According to the obtained data, the influence of 0 to 5%
of AV defect on both the critical buckling load and vibra-
tion frequency of defective GQDs has been investigated.
As presented in Fig. 7a and b, the applied boundary con-
ditions influence how the structure reacts under compres-
sion significantly. For instance, when GQDs are fixed from
rotations and displacement on both sides and then they are
compressed (K = 0.5), the structure shows more sensitivity
to the AV defect. However, the occurrence of AVs in the
structure of GQDs reduces the critical buckling load and
vibration frequency at a rather steady rate under various
boundary conditions.
The SW defect, however, does not have a steady
decreasing effect on these properties. When the number
of the 90-degree rotated bonds increase to above 1%, a
remarkable fall is observed in the critical buckling load
and vibration frequency of defective GQDs (Fig. 7c and d).
However, in case of cantilever boundary condition, when
GQDs are fixed from rotation and displacement on one end
and free on the other end, this decrease is not significant
and the structure shows a rather steady reduction of critical
buckling load and vibration frequency by increasing of the
percentage of the SW defect.
13
436 Carbon Letters (2021) 31:427–440

perfect Atomistc dislocaon 3% SW defect

(a)
2.00 2.00
E-Zigzag G-Zigzag

1.50 E-Armchair 1.50 G-Armchair

E (TPa)

G (TPa)
1.00 1.00

0.50 0.50

0.00 0.00
0 0.4 0.8 1.2 1.6 2 2.4 2.8 3.2 0 0.4 0.8 1.2 1.6 2 2.4 2.8 3.2
Stone-Wales defect (%) Stone-Wales defect (%)
(b)
1.50 0.80
G (TPa)
E (TPa)

0.60
1.00
0.40

0.50
E-Perfect 0.20 G-Perfect
E-Dislocaon G-Dislocaon
0.00 0.00
0.0 1.0 2.0 3.0 4.0 5.0 0.0 1.0 2.0 3.0 4.0 5.0
Mono-Atom Vacancy Defect (%) Mono-Atom Vacancy Defect (%)
(c)
1.5

1.4
E (TPa)

1.3

1.2

1.1

1.0
1 2 3 4
Number of Layers
(d)

Fig. 5 a Schematic of representations of topological defects, the influence of b Stone–Wales defect, and c atom-vacancy defect on E and G of
GQDs

13
Carbon Letters (2021) 31:427–440 437

Boundary condion’s Pertaining effecve length parameter (K)

0.5 0.7 1.0 2.0
Crical buckling load (Pcr) in μN
Perfect 37.0 Perfect 18.9 Perfect 9.2 Perfect 2.3

AD defect 20.7 AD defect 10.5 AD defect 5.2 AD defect 1.3

First resonance frequency equaon (f1) in THz

Perfect 18.7 Perfect 12.9 Perfect 8.2 Perfect 2.9

AD defect 13.8 AD defect 9.5 AD defect 6.1 AD defect 2.2

Resonance frequency modes 1 to 10
Mode 1 Mode 1 Mode 1 Mode 1

Mode 2 Mode 2 Mode 2 Mode 2

Mode 3 Mode 3 Mode 3 Mode 3

Mode 4 Mode 4 Mode 4 Mode 4

Mode 5 Mode 5 Mode 5 Mode 5

Mode 6 Mode 6 Mode 6 Mode 6

Mode 7 Mode 7 Mode 7 Mode 7

Mode 8 Mode 8 Mode 8 Mode 8

Mode 9 Mode 9 Mode 9 Mode 9

Mode 10 Mode 10 Mode 10 Mode 10

Fig. 6 Various boundary conditions’ corresponding K value, critical buckling load, and the first resonance frequency equation

13
438 Carbon Letters (2021) 31:427–440

40.0 20.0
0.5 0.7 1 2 0.5 0.7 1 2

30.0 15.0
Pcr (μN)

f (THz)
20.0 10.0

10.0 5.0

0.0 0.0
0.0 1.0 2.0 3.0 4.0 5.0 0.0 1.0 2.0 3.0 4.0 5.0
Mono-Atom Vacancy Defect (%) Mono-Atom Vacancy Defect (%)
(a) (b)
40.0 20.0
0.5 0.7 1 2 0.5 0.7 1 2

30.0 15.0

f (THz)
Pcr (μN)

20.0 10.0

10.0 5.0

0.0 0.0
0.0 0.4 0.8 1.2 1.6 2.0 2.4 2.8 3.2 0.0 0.4 0.8 1.2 1.6 2.0 2.4 2.8 3.2
Stone-Wales Defect (%) Stone-Wales Defect (%)
(c) (d)

Fig. 7 The Influence of the a AV defect, and b the SW defect, on the critical buckling load and first mode vibrational frequency of GQDs

4 Conclusion by minimizing the energy of the nanomolecule using

In this study, a facile bottom-up technique was employed to
synthesise undoped GQDs. The results show that:
• Simple systematic control over the synthesis conditions
can improve GQDs quantum yield to about three-times
higher values, concerning the values reported using the
identical technique.
• The dimension of the as-prepared GQDs is restricted
between 2 and 5 nm, with 3.5 ± 0.4 nm average diameter
and an interlayer spacing of 0.36 to 0.40 nm.
• Computational chemistry analyses on frontier molecu-
lar orbitals, i.e. HOMO and LUMO states of undoped
GQDs, as the electron donor and acceptor orbitals,
respectively, reports a homogenous distribution of the
density of states on both zigzag and armchair edges.
• The bandgap was calculated to reflect the characteristic
zero-band-gap nature of graphene, using the B3LYP/6-
31G basis set.
• Finite element studies on the mechanical properties of
perfect GQDs, with geometries obtained from experi-
mental characterizations, prove the inevitable effect of
naturally occurring dislocation of atoms on the reduc-
tion of the elastic properties of GQDs, as obtained
Brenner function potential and density functional the-
ory calculations using the B3LYP/6-31G basis set.
• A rather isotropic behaviour is observed when the
external load was exerted on GQDs at various angles.
• The influence of various extents of the mono atom
vacancies and the Stone–Wales defect was studied on
GQDs’ Young’s modulus, shear modulus. The results
show that by an increase in the number of defects, the
structure loses its elastic properties steadily.
• The influence of the mentioned defect on the critical
buckling load and vibrational frequency of GQDs was
also studied, under various boundary conditions. The
results show that the applied boundary conditions have
a significant influence on the effect of defects. How-
ever, the occurrence of defects of any type reduces the
critical buckling load and vibration frequency of the
GQDs.
Acknowledgements The present work was accomplished with the
research grant of the vice–presidency for research and technology,
Shahid Beheshti University, G.C., 600/1446.
Data availability The data that support the findings of this study are
available from the corresponding author upon reasonable request.

13
Carbon Letters (2021) 31:427–440
Compliance with ethical standards
Conflict of interest The author has no competing interest to declare.
References
1. Ma L, Kohli M, Smith A (2013) Nanoparticles for combination
drug therapy. ACS Nano 7:9518–9525
2. Dong Y, Shao J, Chen C, Li H, Wang R, Chi Y, Lin X, Chen G
(2012) Blue luminescent graphene quantum dots and graphene
oxide prepared by tuning the carbonization degree of citric acid.
Carbon N Y 50:4738–4743. https ://doi.org/10.1016/j.carbo
n.2012.06.002
3. Wang S, Chen ZG, Cole I, Li Q (2015) Structural evolution of
graphene quantum dots during thermal decomposition of citric
acid and the corresponding photoluminescence. Carbon N Y
82:304–313. https://doi.org/10.1016/j.carbon.2014.10.075
4. Bagheri Z, Ehtesabi H, Rahmandoust M, Ahadian MM, Hallaji
Z, Eskandari F, Jokar E (2017) New insight into the concept of
carbonization degree in synthesis of carbon dots to achieve facile
smartphone based sensing platform. Sci Rep. 7:1–11. https://doi.
org/10.1038/s41598-017-11572-8
5. Rahmandoust M, Öchsner A (2009) Influence of structural
imperfections and doping on the mechanical properties of single-
walled carbon nanotubes. J Nano Res. 6:185–196. https ://doi.
org/10.4028/www.scientific.net/JNanoR.6.185
6. Rahmandoust M, Öchsner A (2012) On finite element modeling
of single- and multi-walled carbon nanotubes. J Nanosci Nano-
technol. https://doi.org/10.1166/jnn.2012.4521
7. Rahmandoust M, Öchsner A (2015) Young’s modulus varia-
tion of carbon nanotubes due to defects associated with atomic
reconstruction of random vacancies. J Comput Theor Nanosci
12:2281–2286. https://doi.org/10.1166/jctn.2015.4020
8. Ghavamian A, Rahmandoust M, Öchsner A (2012) A numeri-
cal evaluation of the influence of defects on the elastic modulus
of single and multi-walled carbon nanotubes. Comput Mater Sci
62:110–116. https://doi.org/10.1016/j.commatsci.2012.05.003
9. Dehghan Pir MM, Rahmandoust M, Öchsner A (2017) Obtaining
global equations for the Young’s modulus of perfect and defective
carbon nanotubes. Mater Res Express. 4(125012):1–15. https://
doi.org/10.1088/2053-1591/aa9bae
10. Mavalizadeh S, Rahmandoust M, Öchsner A (2011) Numerical
investigation of the overall stiffness of carbon nanotube based
composite materials. J Nano Res. https://doi.org/10.4028/www.
scientific.net/JNanoR.13.47
11. Eslami Afrooz I, Öchsner A, Rahmandoust M (2012) Effects of
the carbon nanotube distribution on the macroscopic stiffness of
composite materials. Comput Mater Sci 51:422–429. https://doi.
org/10.1016/j.commatsci.2011.08.003
12. Farsadi M, Öchsner A, Rahmandoust M (2013) Numerical investi-
gation of composite materials reinforced with waved carbon nano-
tubes. J Compos Mater. https://doi.org/10.1177/002199831244849
5 nanotubes. In: Kharisov BI, Kharissova OV, Ortiz-Mendez U
13. Rahmandoust M, Ayatollahi MR (2016) Characterization of car-
bon nanotube based composites under consideration of defects.
Springer, Cham. https://doi.org/10.1007/978-3-319-00251-4
14. Lee C, Wei X, Kysar JW, Hone J (2008) Measurement of the
elastic properties and intrinsic strength of monolayer graphene.
Science 321:385–388. https://doi.org/10.1126/science.1157996
15. Chen H, Müller MB, Gilmore KJ, Wallace GG, Li D (2008)
Mechanically strong, electrically conductive, and biocompat-
ible graphene paper. Adv Mater 20:3557–3561. https ://doi.
org/10.1002/adma.200800757
439
16. Tsoukleri G, Parthenios J, Papagelis K, Jalil R, Ferrari AC,
Geim AK, Novoselov KS, Galiotis C (2009) Subjecting a gra-
phene monolayer to tension and compression. Small 5:2397–
2402. https://doi.org/10.1002/smll.200900802
17. Rasuli R, Irajizad A, Ahadian MM (2010) Mechanical proper-
ties of graphene cantilever from atomic force microscopy and
density functional theory. Nanotechnology. 21:185503. https://
doi.org/10.1088/0957-4484/21/18/185503
18. Mohammadi M, Farajpour A, Moradi A, Ghayour M (2014)
Shear buckling of orthotropic rectangular graphene sheet
embedded in an elastic medium in thermal environment. Com-
pos Part B Eng. 56:629–637. https://doi.org/10.1016/J.COMPO
SITESB.2013.08.060
19. Mukhopadhyay T, Mahata A, Adhikari S, Asle Zaeem M (2017)
Effective mechanical properties of multilayer nano-heterostruc-
tures. Sci Rep. 7:15818
20. Van Lier G, Van Alsenoy C, Van Doren V, Geerlings P (2000)
Ab initio study of the elastic properties of single-walled carbon
nanotubes and graphene. Chem Phys Lett 326:181–185. https
://doi.org/10.1016/S0009-2614(00)00764-8
21. Ni Z, Bu H, Zou M, Yi H, Bi K, Chen Y (2010) Anisotropic
mechanical properties of graphene sheets from molecular
dynamics. Phys B Condens Matter. 405:1301–1306. https ://
doi.org/10.1016/J.PHYSB.2009.11.071
22. Min K, Aluru NR (2011) Mechanical properties of graphene
under shear deformation. Appl Phys Lett 98:013113. https ://
doi.org/10.1063/1.3534787
23. Shokrieh MM, Rafiee R (2010) Prediction of Young’s modu-
lus of graphene sheets and carbon nanotubes using nanoscale
continuum mechanics approach. Mater Des 31:790–795. https
://doi.org/10.1016/J.MATDES.2009.07.058
24. Qin Q, An H, He C, Xie L, Peng Q (2019) Anisotropic and tem-
perature dependent mechanical properties of carbon honeycomb.
Nanotechnology. 30:325704. https ://doi.org/10.1088/1361-
6528/ab14a1
25. Reddy CD, Rajendran S, Liew KM (2006) Equilibrium
configuration and continuum elastic properties of finite
sized graphene. Nanotechnology. 17:864–870. https ://doi.
org/10.1088/0957-4484/17/3/042
26. Sakhaee-Pour A (2009) Elastic properties of single-layered
graphene sheet. Solid State Commun 149:91–95. https ://doi.
org/10.1016/j.ssc.2008.09.050
27. Scarpa F, Adhikari S, Srikantha Phani A (2009) Effective
elastic mechanical properties of single layer graphene sheets.
Nanotechnology. 20:065709. https ://doi.org/10.1088/0957-
4484/20/6/065709
28. Georgantzinos SK, Giannopoulos GI, Katsareas DE, Kaka-
vas PA, Anifantis NK (2011) Size-dependent non-linear
mechanical properties of graphene nanoribbons. Comput
Mater Sci 50:2057–2062. https ://doi.org/10.1016/J.COMMA
TSCI.2011.02.008
29. Wang SP, Guo JG, Jiang Y (2013) The size- and chirality-depend-
ent elastic properties of graphene nanofilms. J Comput Theor
Nanosci 10:250–256. https://doi.org/10.1166/jctn.2013.2687
30. Rahmandoust M, Öchsner A (2016) Defects: defects in carbon
(eds) CRC Concise Encycl. Nanotechnol, Boca Raton, pp 158–165
31. Salvetat J-P, Briggs G, Bonard J-M, Bacsa R, Kulik A, Stöckli T,
Burnham N, Forró L (1999) Elastic and shear moduli of single-
walled carbon nanotube ropes. Phys Rev Lett 82:944–947. https
://doi.org/10.1103/PhysRevLett.82.944
32. Jespersen TS, Nygard J (2007) Probing induced defects in individ-
ual carbon nanotubes using electrostatic force microscopy. Appl
Phys A 88:309–313. https://doi.org/10.1007/s00339-007-3927-7
33. Ghavamian A, Rahmandoust M, Öchsner A (2013) On the deter-
mination of the shear modulus of carbon nanotubes. Compos
13
440
Part B Eng. 44:52–59. https ://doi.org/10.1016/j.compo sites
b.2012.07.040
34. Jing N, Xue Q, Ling C, Shan M, Zhang T, Zhou X, Jiao Z (2012)
Effect of defects on Young’s modulus of graphene sheets: a
molecular dynamics simulation. RSC Adv. 2:9124. https://doi.
org/10.1039/c2ra21228e
35. Wang SP, Guo JG, Zhou LJ (2013) Influence of Stone-Wales
defects on elastic properties of graphene nanofilms. Phys E Low-
Dimens Syst Nanostructures. 48:29–35. https://doi.org/10.1016/j.
physe.2012.11.002
36. Xu N, Guo J-G, Cui Z (2016) The influence of tilt grain bounda-
ries on the mechanical properties of bicrystalline graphene nanor-
ibbons. Phys E Low-dimens Syst Nanostr. 84:168–174. https://doi.
org/10.1016/J.PHYSE.2016.06.002
37. Chu L, Shi J, Braun R (2019) The equivalent Young’s modu-
lus prediction for vacancy defected graphene under shear stress.
Phys E Low-Dimens Syst Nanostr. 110:115–122. https ://doi.
org/10.1016/j.physe.2019.01.023
38. Li M, Deng T, Zheng B, Zhang Y, Liao Y, Zhou H (2019) Effect
of defects on the mechanical and thermal properties of graphene.
Nanomaterials. 9(347):1–15. https://doi.org/10.3390/nano903034
7 method. Nanomaterials. 8(489):1–21. https ://doi.org/10.3390/
39. Xie L, Sun T, He C, An H, Qin Q, Peng Q (2019) Effect of angle,
temperature and vacancy defects on mechanical properties of PSI-
graphene. Crystals. 9(238):1–10. https://doi.org/10.3390/cryst
9050238
40. Rahmandoust M, Öchsner A (2011) Buckling behaviour and
natural frequency of zigzag and armchair single-walled carbon
nanotubes. J Nano Res. 16:153–160. https://doi.org/10.4028/www.
scientific.net/JNanoR.16.153
41. Sakhaee-Pour A (2009) Elastic buckling of single-layered
graphene sheet. Comput Mater Sci 45:266–270. https ://doi.
org/10.1016/J.COMMATSCI.2008.09.024
42. Anjomshoa A, Shahidi AR, Hassani B, Jomehzadeh E (2014)
Finite element buckling analysis of multi-layered graphene sheets
on elastic substrate based on nonlocal elasticity theory. Appl Math
Model. https://doi.org/10.1016/j.apm.2014.03.036
43. Fadaee M (2016) Buckling analysis of a defective annular gra-
phene sheet in elastic medium. Appl Math Model 40:1863–1872.
https://doi.org/10.1016/J.APM.2015.09.029
44. Chu L, Shi J, Ben S (2018) Buckling analysis of vacancy-defected
graphene sheets by the stochastic finite element method. Materi-
als. 11(1545):1–15. https://doi.org/10.3390/ma11091545
45. Genoese A, Genoese A, Rizzi NL, Salerno G (2019) Buck-
ling analysis of single-layer graphene sheets using molecular
13
Carbon Letters (2021) 31:427–440
mechanics. Front Mater. 6:1–13. https://doi.org/10.3389/fmats
.2019.00026
46. Poot M, van der Zant HSJ (2008) Nanomechanical properties of
few-layer graphene membranes. Appl Phys Lett 92:063111. https
://doi.org/10.1063/1.2857472
47. Garcia-Sanchez D, van der Zande AM, Paulo AS, Lassagne B,
McEuen PL, Bachtold A (2008) Imaging mechanical vibrations
in suspended graphene sheets. Nano Lett 8:1399–1403. https://
doi.org/10.1021/nl080201h
48. Akgöz B, Civalek Ö (2012) Free vibration analysis for single-
layered graphene sheets in an elastic matrix via modified couple
stress theory. Mater Des 42:164–171. https://doi.org/10.1016/j.
matdes.2012.06.002
49. Lin RM (2012) Nanoscale vibration characteristics of multi-
layered graphene sheets. Mech Syst Signal Process. 29:251–261.
https://doi.org/10.1016/j.ymssp.2011.11.005
50. Lu L, Ru CQ, Guo XM (2017) Vibration of a multilayer graphene
sheet under layerwise tension forces. Int J Mech Sci 121:157–163.
https://doi.org/10.1016/j.ijmecsci.2017.01.007
51. Chu L, Shi J, de Cursi ES (2018) Vibration analysis of vacancy
defected graphene sheets by monte carlo based finite element
nano8070489
52. Namnabat MS, Barzegar A, Javanbakht M (2019) Finite element
buckling analysis of double-layered graphene nanoribbons. Mater
Res Express. 6(055023):1–20. https://doi.org/10.1088/2053-1591/
ab032d
53. Mohammadi A, Rahmandoust M, Mirzajani F, AzadkhahShalmani
A, Raoufi M (2020) Optimization of the interaction of graphene
quantum dots with lipase for biological applications. J Biomed
Mater Res Part B Appl Biomater. https ://doi.org/10.1002/
jbm.b.34579
54. Horcas I, Fernández R, Gómez-Rodríguez JM, Colchero J,
Gómez-Herrero J, Baro AM (2007) WSXM: a software for scan-
ning probe microscopy and a tool for nanotechnology. Rev Sci
Instrum 78:013705. https://doi.org/10.1063/1.2432410
55. Wang L, Zhang Q (2012) Elastic behavior of bilayer graphene
under in-plane loadings. Curr Appl Phys 12:1173–1177. https://
doi.org/10.1016/J.CAP.2012.02.043
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