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author:

Jia, GX (Jia, GX.) [1] | Li, JQ (Li, JQ.) [2] | Zhang, YF (Zhang, YF.) [3] (Scholars:章永凡)

Indexed by:

SCIE

Abstract:

The electronic structures and the hydrogenation of a chiral single-wall (6,4) carbon nanotube have been investigated by density functional theory. Our results indicate that, along the long vector of the tube, the HOMO and LUMO exhibit well-regulated arrangement of the bonding and anti-bonding structures. The adsorption of odd hydrogen atoms on the tube leads to obvious deformations of the tubular structure and the hydrogenation of the (6,4) tube can be well predicted by examining the topology of HOMO. (c) 2005 Elsevier B.V. All rights reserved.

Keyword:

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, JQ]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

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Source :

CHEMICAL PHYSICS LETTERS

ISSN: 0009-2614

Year: 2006

Issue: 1-3

Volume: 418

Page: 40-45

2 . 4 6 2

JCR@2006

2 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 12

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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