A comparative study of O2 adsorbed carbon nanotubes

被引：24

作者：

Dag, S ^{[1
]}

Gülseren, O ^{[1
]}

Ciraci, S ^{[1
]}

机构：

[1] Bilkent Univ, Dept Phys, TR-06800 Ankara, Turkey

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 380卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2003.08.048

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：

First-principles, density functional calculations show that O-2 adsorbed single-wall carbon nanotubes (SWNT) show dramatic differences depending on the type of the tube. Upon O-2 physisorption, the zig-zag SWNT remains semiconducting, while the metallicity of the armchair is lifted for the spin-down bands. The spin-up bands continue to cross at the Fermi level, and make the system metallic only for one type of spin. The singlet bound state of O-2 occurs at the bridge site of the (6, 6) SWNT at small distance from the surface of the tube. However, for the hollow site, the molecule dissociates when it comes close to the surface. (C) 2003 Elsevier B.V. All rights reserved.

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页码：1 / 5

页数：5

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