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author:

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

Indexed by:

Scopus PKU CSCD

Abstract:

The adsorption of atomic hydrogen on (5,5) armchair carbon nanotube has been studied by using density functional theory, and the geometries and adsorption energies for the 5% and 10% coverage of H atoms have been investigated. The calculated results indicate that, the adsorption of H at the exterior is energetically favorable than that at the interior, and the second H atom prefers to be adsorbed at the carbon sites near the first one. By analyzing the band structures, it is known that after the adsorption of the first H atom, the armchair nanotube will become semiconductor. When the second H atom is adsorbed at the even site, the tube keeps its conductive characteristic, while the transfer ability of this tube is weaker for the case at odd site. The change of the transport property can be explained by examining the arrangement of the π conjugation of the carbon nanotube.

Keyword:

Band structure; Carbon nanotube; Density functional theory; Transport property

Community:

  • [ 1 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 2 ] [Zhang, Y.-F.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fuzhou 350002, China
  • [ 3 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 4 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fuzhou 350002, China
  • [ 5 ] [Jia, G.-X.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 6 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
  • [ 7 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fuzhou 350002, China

Reprint 's Address:

  • [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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Source :

Acta Chimica Sinica

ISSN: 0567-7351

Year: 2005

Issue: 7

Volume: 63

Page: 581-586

0 . 8 4 5

JCR@2005

1 . 7 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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