Are Stone-Wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes?

被引：119

作者：

Lu, X ^{[1
]}

Chen, ZF

Schleyer, PV

机构：

[1] Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Dept Chem, Ctr Theoret Chem, Xiamen 361005, Peoples R China

[3] Univ Georgia, Dept Chem, Athens, GA 30602 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 01期

关键词：

D O I：

10.1021/ja0447053

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional computations show, in contrast to general assumptions, that the reactions at the 7-7 ring fusions of Stone-Wales defects in the sidewalls of armchair (5,5) single-wall carbon nanotubes are much less exothermic than reactions at perfect sites. In addition, the peripheral 5-6 and 6-7 ring fusions of the defect are much more reactive. Copyright © 2005 American Chemical Society.

引用

页码：20 / 21

页数：2