Quantum chemical study of the electronic structure of new nanotubular systems:: α-graphyne-like carbon, boron-nitrogen and boron-carbon-nitrogen nanotubes

被引：42

作者：

Enyashin, AN ^{[1
]}

Makurin, YN ^{[1
]}

Ivanovskii, AL ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg 620219, Russia

来源：

CARBON | 2004年 / 42卷 / 10期

基金：

俄罗斯基础研究基金会;

关键词：

non-graphitic carbon; carbon nanotubes; computational chemistry; electronic properties;

D O I：

10.1016/j.carbon.2004.04.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Single-wall BN and BCN nanotubes in assumed alpha-graphyne-like wall structures are studied by means of the tight-binding band theory. The electron density of states, total energies and interatomic bond indices (crystal orbital overlap populations) are analyzed as a function of the composition, atomic structure and diameters of zigzag and armchair BN and BCN tubes. The results obtained are compared with the electronic properties of alpha-graphyne carbon- and graphite-like BN nanotubes. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：2081 / 2089

页数：9

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