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

共 32 条

[1] Molecular electronics with carbon nanotubes
Avouris, P
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (12) : 1026 - 1034
[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
[3] Effects of finite carbon nanotube length on sidewall addition of fluorine atom and methylene
Bettinger, HF
[J]. ORGANIC LETTERS, 2004, 6 (05) : 731 - 734
[4] Chemisorption of acetone on carbon nanotubes
Chakrapani, N
Zhang, YMM
Nayak, SK
Moore, JA
Carroll, DL
Choi, YY
Ajayan, PM
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (35) : 9308 - 9311
[5] Defects in carbon nanotubes
Charlier, JC
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (12) : 1063 - 1069
[6] Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: A critical theoretical study
Chen, ZF
Nagase, S
Hirsch, A
Haddon, RC
Thiel, W
Schleyer, PV
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2004, 43 (12) : 1552 - 1554
[7] Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: Dependence on the carbon-atom pyramidalization
Chen, ZF
Thiel, W
Hirsch, A
[J]. CHEMPHYSCHEM, 2003, 4 (01) : 93 - +
[8] Defects, quasibound states, and quantum conductance in metallic carbon nanotubes
Choi, HJ
Ihm, J
Louie, SG
Cohen, ML
[J]. PHYSICAL REVIEW LETTERS, 2000, 84 (13) : 2917 - 2920
[9] Dai HJ, 2000, PHYS WORLD, V13, P43
[10] Carbon nanotubes as molecular quantum wires
Dekker, C
[J]. PHYSICS TODAY, 1999, 52 (05) : 22 - 28

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