Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube

被引：49

作者：

Barone, V ^{[1
]}

Heyd, J ^{[1
]}

Scuseria, GE ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 389卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2004.03.106

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：

We present a detailed investigation of the effect of oxygen chemisorption on the band gap of both a zigzag (10,0) and a chiral (8,4) single-walled carbon nanotube (SWNT) by means of density functional theory (I)FT). The chemisorption of an oxygen atom leads to the formation of epoxy or ether structures in several possible sites of the outer wall. In the (10,0) nanotube, oxidation at the two possible sites drastically decreases the energy band gap. In the chiral (8,4) nanotube, the band gap remains almost constant upon oxidation at two of the three available sites and decreases considerably for the third site. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：289 / 292

页数：4

共 25 条

[1] Structure-assigned optical spectra of single-walled carbon nanotubes [J].