First principles calculations for electronic band structure of single-walled carbon nanotube under uniaxial strain

被引：39

作者：

Ito, T ^{[1
]}

Nishidate, K ^{[1
]}

Baba, M ^{[1
]}

Hasegawa, M ^{[1
]}

机构：

[1] Iwate Univ, Fac Engn, Morioka, Iwate 0208551, Japan

来源：

SURFACE SCIENCE | 2002年 / 514卷 / 1-3期

关键词：

carbon; density functional calculations; computer simulations; surface energy; surface stress;

D O I：

10.1016/S0039-6028(02)01633-3

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：

Electronic band structures of single-walled carbon nanotubes (SWNTs) are studied using first principles ultrasoft pseudopotential with plane wave basis. We find that band gap values of relaxed SWNTs in the generalized gradient approximation significantly differ from those obtained in the local density approximation for the exchange-correlation functional. In addition,. it is shown that electronic band structures and total energies of SWNTs are strongly correlated with axial strain. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：222 / 226

页数：5

共 23 条

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