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author:

Zhang, YF (Zhang, YF.) [1] (Scholars:章永凡) | Li, JQ (Li, JQ.) [2] | Zhang, MX (Zhang, MX.) [3] | Zhou, LX (Zhou, LX.) [4]

Indexed by:

Scopus SCIE CSCD

Abstract:

The geometries and electronic structures of three kinds of (5,5) armchair carbon nanotubes with open or capped ends were studied by PM3 method. The results indicate, as the length of the tube increases, in addition to the periodical variation of the energy gap between the HOMO and LUMO, the geometries of tube also exhibit oscillation and can be divided into three groups. For die nanotubes belonged to the same group, their geometries and the electronic structures are very similar. For the cap of nanotube, it can be seen as the prolongation of the tube wall, therefore, the electronic structures of tube with capped ends are close to the tube,with open ends. Furthermore, the surface states located at the ends of nanotube were also discussed in this paper.

Keyword:

carbon nanotube chemical bond electronic structure surface state

Community:

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

Reprint 's Address:

  • 李俊钱

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

Email:

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Source :

ACTA CHIMICA SINICA

ISSN: 0567-7351

CN: 31-1320/O6

Year: 2002

Issue: 2

Volume: 60

Page: 272-280

0 . 5 3 6

JCR@2002

1 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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