A reexamination of the chemisorption and desorption of ozone on the exterior of a (5,5) single-walled carbon nanotube

被引：67

作者：

Yim, WL

Liu, ZF ^{[1
]}

机构：

[1] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China

[2] Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 398卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.09.082

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：

The chemisorption of ozone on the side wall of an infinitely long (5,5) tube, and its subsequent desorption and decomposition, is reexamined by planewave/pseudopotential based density functional theory (DFT) and ONIOM calculations. Previous ONIOM results were found to be inadequate due to the small size of the inner layer. Analysis on the molecular vibrations for ozonized (5,5) tubes and for an epoxy adduct also identified bands around 920 and 1380 cm(-1) regions, which were previously observed in experiment. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：297 / 303

页数：7

共 33 条

[1] Covalent chemistry of single-wall carbon nanotubes [J].