Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C6 structures

被引：13

作者：

Kuzmin, Stanislav ^{[1
]}

Duley, Walter W. ^{[1
]}

机构：

[1] Univ Waterloo, Dept Phys & Astron, Waterloo, ON N2L 3G1, Canada

来源：

PHYSICS LETTERS A | 2010年 / 374卷 / 11-12期

基金：

加拿大自然科学与工程研究理事会;

关键词：

Carbon nanotubes; Molecular stack; Bandgap; First principles simulation; VIBRATIONAL-SPECTRA; CLUSTERS;

D O I：

10.1016/j.physleta.2010.01.020

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure of new type of carbon molecule based on stacked layers Of Cyclic C-6 components has been studied using first principles density functional techniques. These tubular molecules are the most elementary form of carbon nanotube. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been calculated for molecules UP to (C-6)(9). Strong interlayer bonding occurs with bond energies similar to those existing in aromatic compounds. Long, multi-layered stacks based on C-6 are stable and should exhibit Unique properties as nanoelectronic components. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1374 / 1378

页数：5

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