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Bond alternation in carbon nanotubes including σ‐electrons
Author(s) -
Tanaka Kazuyoshi,
Ago Hiroki,
Yamabe Tokio,
Okahara Kenji,
Okada Mayumi
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:3<637::aid-qua5>3.0.co;2-x
Subject(s) - alternation (linguistics) , carbon nanotube , electron , metal , hückel method , metallic bonding , chemistry , distortion (music) , chemical physics , chemical bond , molecular physics , condensed matter physics , materials science , nanotechnology , molecular orbital , physics , molecule , quantum mechanics , organic chemistry , philosophy , linguistics , amplifier , optoelectronics , cmos
We have examined the bond‐alternation patterns of the energetically optimized structures of single‐layer carbon nanotubes predicted to be “metallic” by the earlier Hückel‐type treatment in order to check the possibility of Peierls distortion. A semiempirical one‐dimensional tight‐binding crystal orbital (1D‐TBCO) method including all the valence electrons was employed in the calculation. It was found that a certain bond alternation appears in the “metallic” tubes but that such alternation does not necessarily cause a breakdown of the metallic band structure. © 1997 John Wiley & Sons, Inc.