Where Chemistry Meets Art An Exploration of Nano

World Through Mathematical Beading

Chia-Chin Tsoo (

), Bih-Yaw Jin (

Introduction

)
byjin@ntu.edu.tw
cct@nchc.narl.gov.tw

Curved Graphitic Structures

Beading is a traditional craft, which can be

used to build the faithful physical models of
many nanoscale molecules and extended
structures. Physical models consisting of
spherical beads represent their hard-sphere
packing models, while models consisting of
tubular beads correspond to the pin-jointed
frameworks or truss models, with angular
force fields ignored.

The 70th Fujihara Seminar

April 17th - 21st, 2016
Fukuoka, Japan

Qing dynasty
(1644-1912), photo by
Han Han

Fullerenes

Individual beads in the bead model of a

fullerene represent chemical bonds instead of
atoms. The repulsion among the beads can
approximately mimic the physical force
responsible for the 3D structure of a fullerene
molecule.

Three alternative resonance forms of C60

In addition to trivalent systems, mathematical beading

can also be utilized to build many tetravalent systems
such as diamond, silica, hydrogen clathrates, and
zeolites. In the case of zeolites, bead models correspond
to the hard-sphere open packing of oxygen anions. The
positive silicon cations are hidden in the interstitials of
four surrounding oxygen anions and not explicitly shown
in the bead models of zeolites.
Clathrate Type VII

Hamiltonian Paths and Spiral codes

The bead model for an arbitrary
fullerene can be systematically
constructed based on its spiral code
together with simple weaving rules.
Spiral code is now used in the IUPACs
systematic nomenclature of fullerenes.

15

13

7
1

Zeolites and Other Tetravalent Structures

SOD

LTA

RHO

SSF

MEP

MTN

SAS

LTL

11

C60: [1 7 9 11 13 15 18 20 22 24 26 32]
C80:1 [1 7 9 11 13 15 28 30 32 34 36 42]

Schlegel diagram of C60

C80:2 [1 7 9 11 13 18 25 30 32 34 36 42]
C80:3 [1 7 9 11 14 22 27 30 34 36 38 40]
C80:4 [1 7 9 11 14 23 28 30 33 35 37 39]
C80:5 [1 7 9 12 14 20 26 28 32 34 39 42]
C80:6 [1 7 10 12 14 19 26 28 32 34 39 42]
C80:7 [1 8 10 12 14 16 28 30 32 34 36 42]

Valence Sphere Models

Bead models consisting of spherical beads can be also

viewed as the valence sphere models (VSMs) of
corresponding molecules. According to Henry Bent, the
VSM is the simplest quantum mechanical model of chemical
bond. Thus, the bead models are the only physical model
that enables one to simulate the sole physical reason for
formation of molecules from electrons and atomic nuclei.

Clathrate Type I

Clathrate Type II

Coordination Complexes and Extended Metal Atom Chains

Structural Inorganic Chemistry

Using long tubular bugle beads, we can also create the
linked polyhedral representation of many inorganic
molecules and solids with the technique of mathematical
beading. The bead models thus constructed are similar to
truss structures in engineering.

B. Fullers
octet truss

References
1. C Chuang, et al., J. Chem. Edu. 89, 414, 2012.
2. C.-C. Tsoo, et al, Proceedings of Bridges, Mathematical
Connections in Art, Music, and Science, 391, 2010; 523, 2011;
503, 2012; 487, 2013; 495, 2013; 59, 2014; 503, 2014.
3. P. W. Fowler, D. E. Manolopoulos, An Atlas of Fullerenes, 1995.
4. H. Bent, Molecules and chemical bond, 2011.
5. http://thebeadedmolecules.blogspot.com/

Acknowledgements: Ministry of Science and Technology,

Taiwan. Chern Chuang, Qian-Rui Huang, Ying-Jung Chen, FangMei Cheng, Tsai-Jung Liu, and Dr. Jen-Hui Chang.

National Center for High-Performance Computing, Hsinchu, Taiwan;

Taiwan Department of Chemistry, National Taiwan University, Taipei Taiwan