Quantum chemical simulation of the electronic structure and chemical bonding in (6,6), (11,11) and (20,0)-like metal-boron nanotubes

被引：27

作者：

Ivanovskaya, V

Enjashin, AN

Sofronov, AA

Makurin, YN

Medvedeva, NI

Ivanovskii, AL ^{[1
]}

机构：

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

[2] Ural State Tech Univ, Ekaterinburg 620001, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 625卷

基金：

俄罗斯基础研究基金会;

关键词：

metal-boron nanotubes; electronic properties; chemical bonding;

D O I：

10.1016/S0166-1280(02)00696-6

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：

Using the tight-binding method we carried out the band structure calculations of hypothetical armchair (6,6), (11,11) and zigzag (20,0)-like metal-boron nanotubes consisting of the metal-boron bilayers of hexagonal diborides MB2 (M = Mg, Al, Sc, Ti). Their electronic properties and interatomic bonds are considered as a function of the composition and atomic structure of the tubes. Composite metal-boron-carbon nanotubes based on layered LiBC are also discussed. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：9 / 16

页数：8

共 32 条

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[Anonymous], RUSS CHEM REV

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