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 [J].

Avouris, P .

ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (12) :1026-1034

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] Effects of finite carbon nanotube length on sidewall addition of fluorine atom and methylene [J].

Bettinger, HF .

ORGANIC LETTERS, 2004, 6 (05) :731-734

[4] Chemisorption of acetone on carbon nanotubes [J].

Chakrapani, N ;

Zhang, YMM ;

Nayak, SK ;

Moore, JA ;

Carroll, DL ;

Choi, YY ;

Ajayan, PM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (35) :9308-9311

[5] Defects in carbon nanotubes [J].

Charlier, JC .

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 [J].

Chen, ZF ;

Nagase, S ;

Hirsch, A ;

Haddon, RC ;

Thiel, W ;

Schleyer, PV .

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 [J].

Chen, ZF ;

Thiel, W ;

Hirsch, A .

CHEMPHYSCHEM, 2003, 4 (01) :93-+

[8] Defects, quasibound states, and quantum conductance in metallic carbon nanotubes [J].

Choi, HJ ;

Ihm, J ;

Louie, SG ;

Cohen, ML .

PHYSICAL REVIEW LETTERS, 2000, 84 (13) :2917-2920

[9]

Dai HJ, 2000, PHYS WORLD, V13, P43

[10] Carbon nanotubes as molecular quantum wires [J].

Dekker, C .

PHYSICS TODAY, 1999, 52 (05) :22-28

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