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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.
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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:
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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