Structure and electronic properties of nitrogen-containing carbon nanotubes

被引：24

作者：

Huang, YH ^{[1
]}

Gao, JP ^{[1
]}

Liu, RZ ^{[1
]}

机构：

[1] Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China

来源：

SYNTHETIC METALS | 2000年 / 113卷 / 03期

基金：

中国国家自然科学基金;

关键词：

nitrogen-containing carbon nanotubes; structure and electronic properties; crystal orbitals; metal-insulator phase transition;

D O I：

10.1016/S0379-6779(00)00212-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure and electronic properties of nitrogen-containing carbon nanotubes are investigated using self-consistent field crystal orbital method. The models of these tubes are constructed by substitution of some carbon atoms with nitrogen atoms in the armchair carbon nanotube. The calculated band structures show that these nanotubes can be metals or semiconductors depending on the relative position of nitrogen and carbon atoms. The most stable non-metallic tubes are narrow energy gap (EG) semiconductors. Metallic tubes have two overlapped partially filled bands. The influence of Fermi vector positions on metal-insulator phase transition is discussed in the metallic NC tubes. (C) 2000 Elsevier Science S.A. All rights reserved.

引用

页码：251 / 255

页数：5

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