Stone-Wales defects with two different orientations in (5,5) single-walled carbon nanotubes: A theoretical study

被引：75

作者：

Dinadayalane, T. C. ^{[1
]}

Leszczynski, Jerzy ^{[1
]}

机构：

[1] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 434卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.11.099

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 formation energy of single Stone-Wales (SW) defect with possible two different orientations in (5,5) single-walled carbon nanotubes (SWNTs) has been investigated using Hartree-Fock and MP2 methods and B3LYP functional. The formation energies computed at the B3LYP/6-31G(d) level are in good agreement with those obtained at the MP2/6-31G(d) level. A 90 degrees rotation of an axial C-C bond is slightly more preferred than the circumferential C-C bond in forming the Stone-Wales defect in (5,5) SWNT. The reactivity of the C-C bond shared by two heptagons in the SW defect of SWNTs depends on the orientation of the SW defect. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：86 / 91

页数：6

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