The Structure and Electronic Properties of C80 Carbon Nanotube

DOI

https://doi.org/10.2991/icmsa-15.2015.111How to use a DOI?

Keywords

C80 carbon nanotube, Structure and stability, Electronic properties, Density functional theory.

Abstract

The possible geometrical and electronic structures of C80 carbon nano-tube (CNTs) are optimized by using the density functional theory at B3LYP/6-31G level. The stability of the ground state structure has been studied, and its electronic properties have been calculated. The calculate results showed that C atoms are sp2 hybridization, but the coalescent between the two C atoms includes covalent bond and a spot of electrovalent bond. The molecular orbitals of C80 Carbon Nanotube had obvious delocalization characteristics.

Open Access

This is an open access article distributed under the CC BY-NC license.

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TY  - CONF
AU  - Zhong-Shuo Zhang
AU  - Xiu-Rong Zhang
AU  - Jiang Gu
AU  - Pan-Tao Ma
PY  - 2014/06
DA  - 2014/06
TI  - The Structure and Electronic Properties of C80 Carbon Nanotube
BT  - 2015 International Conference on Material Science and Applications (icmsa-15)
PB  - Atlantis Press
SP  - 607
EP  - 611
SN  - 2352-541X
UR  - https://doi.org/10.2991/icmsa-15.2015.111
DO  - https://doi.org/10.2991/icmsa-15.2015.111
ID  - Zhang2014/06
ER  -