ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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