“Density functional theory studies by single

walled carbon nanotubes”

Introduction: -
Single walled carbon nanotubes (SWCNTs) are a particularly fascinating family of
nanomaterial due to their electrical, thermal, optical, and mechanical capabilities.
Nanomaterial can be used in future high-tech materials and gadgets to improve their qualities.
SWCNTs are hexagonally organised carbon atoms that are arranged in a hollow cylindrical
tube's wall. It has been demonstrated that the characteristics of a SWCNT vary dramatically
depending on how this hexagonal grid is oriented in relation to the tube axis. The two chiral
indices serve to specify this, known as the SWCNT's chirality (n, m).

The methods used today for mass generating (growing) SWCNTs produce materials with a
variety of chiralities and consequently, a variety of characteristics. One of the key problems
that needs to be resolved before novel materials and gadgets based on SWCNTs become
widely used is the non-uniformity of the products. We need to have control over the chirality
throughout growth in order to produce a homogeneous product with identical chirality for all
SWCNTs (achieving chirality-specific growth). We must first comprehend the underlying
mechanics underlying the proliferation of SWCNTs in order to achieve this level of control.

In this thesis, previously undiscovered features of SWCNTs and their stability are studied
using a theoretical method based on first principle density functional theory (DFT).

Calculating the binding energies of SWCNTs bound to metal nanoparticles allows

researchers to examine how well certain metals can function as catalysts for SWCNT
development. In addition to studying the impact of carbon interstitials, bimetallic catalysts
with various Fe, Ni combinations are used to modify these energies. The SWCNT energies
for tubes of any chirality, length, and temperature may all be determined analytically.
Examined are the effects of Au and AuCl4 doping on the SWCNT bundles' density of states.
The relationship between temperature, binding energies, and SWCNT stability and the
development process is finally discussed. The findings in this thesis offer fresh insights into
SWCNTs and their growth processes. Bringing us one step closer to realising chirality-
specific growth

Background
In the beginning of the 1990s Sumio Iijima, Toshinari Ichihashi, and Donald S. Bethune et al.
[1] and Donald S. Bethune et al. [2] were the first to experimentally synthesise (grow)
SWCNTs utilising the arcdischarge method. Since the finished product includes numerous
more carbon nanomaterial, including fullerenes and multi-walled carbon nanotubes, the
process can be characterised as "messy."

Additionally, there is little ability to influence the growth process using this strategy. The
laser ablation method [3,4], which allowed for better control over growth settings and thus
gave a better yield of SWCNTs, eventually replaced the arcdischarge method. The catalytic
chemical vapour deposition (CCVD) approach, a third technique for creating SWCNTs, was
launched during the end of the 1990s [5-8]. A carbon-containing gas is passed past catalytic
metal particles using this technique at temperatures approximately 900 K. Compared to laser
ablation (1500 K) and arc discharge (4000 K), this temperature is substantially lower.
Compared to other technologies, giving CCVD superior control over the development
process.

Researchers have been able to generate SWCNTs using CCVD at extremely high yields [9–
11] and lengthy lengths [12–14], making this process perfect for SWCNT mass
manufacturing. However, this standard CCVD process tends to produce products with a wide
range of various chiralities under conditions of steady growth (low uniformity). Even so, it
can be seen that some trials favour armchair (n, n) and near-armchair (n, n 1), (n, n 2)
chiralities. The search for chirality-specific growth has prompted researchers to look for
novel approaches to enhance the conventional CCVD process. In addition to modifying the
pressure, temperature, and other CCVD growth parameters, new methods like cloning,
seeding, and templating have been created. Although they have some drawbacks, these novel
approaches have been successful in manufacturing SWCNT products with single chiralities.
cloning quires are used to cut and duplicate already-formed SWCNTs with the desired
chirality. Similar to how the seed approaches, which are not appropriate for uses requiring
scale manufacturing, have demonstrated low yields and short SWCNT lengths. A lot of
research has gone into creating new catalysts that can be utilised as templates to grow
particular SWCNTs for the purpose of templating. As a result, Yang et al. [15, 16] were able
to generate chiral (12, 6) and zigzag (16, 0) SWCNTs with 92% and 80% selectivity
(uniformity), respectively, in recent years. The study of Yang et al. has highlighted the
potential of this approach, even if there is still much work to be done before it can be used on
a broad basis.

We now have crucial knowledge about the fundamental mechanics underlying SWCNT
growth thanks to theoretical research that uses computer modelling to investigate the growth
process and experimental research. First-principle DFT calculations have revealed why some
metals are catalytic while others are not [17, 18]. The screw dislocation growth model [19]
and its eventual integration with interface thermodynamics were both developed with the use
of DFT. Give the continuum model [20], which links the energies at the SWCNT catalyst
interface to both chiralities and SWCNT growth rates.