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author:

Zhang, M.-X. (Zhang, M.-X..) [1] | Zhang, Y.-F. (Zhang, Y.-F..) [2] | Li, Y. (Li, Y..) [3] | Li, J.-Q. (Li, J.-Q..) [4]

Indexed by:

Scopus PKU CSCD

Abstract:

The adsorption of fluorine and hydrogen on the armchair (5,5) single wall carbon nanotubes has been investigated by PM3 method. The nanotube models with both ends open contain 120C, 130C and 140C, respectively. The number of the adsorbed atoms ranges from 2 to 30. It is shown that hydrogen and fluorine have similar adsorbed regularity, but the adsorbed stability of each model with fluorine was much more different from that with hydrogen. Under 50% covering, the fluorine atoms tend to add along the tube axis in a zigzag form instead of around the circumference of the tubes, corresponding to the frontier orbital topological diagram of each model.

Keyword:

Carbon nanotubes; Electron structure; Frontier orbitals; Surface adsorption

Community:

  • [ 1 ] [Zhang, M.-X.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
  • [ 2 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
  • [ 3 ] [Li, Y.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
  • [ 4 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China

Reprint 's Address:

  • [Zhang, M.-X.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2003

Issue: 4

Volume: 22

Page: 447-453

0 . 5 4 8

JCR@2003

5 . 9 0 0

JCR@2023

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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