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Indexed by:期刊论文

Date of Publication:2008-08-20

Journal:CHEMICAL PHYSICS LETTERS

Included Journals:SCIE、EI、Scopus

Volume:461

Issue:4-6

Page Number:280-284

ISSN No.:0009-2614

Abstract:We report a structural transformation from zigzag to armchair in ultrathin SiC nanotubes under uniaxial compression. Our density functional theory calculations also reveal that an unusual type of fourfold-coordinated tubes corresponds to a distinct minimum on the transformation path and these tubes are all semiconducting with diameter-dependent indirect band gaps. Within the diameter range considered, the electronic properties of these three types of SiC nanotubes ( zigzag, armchair, fourfold-coordinated) exhibit distinctly different behaviors. (C) 2008 Elsevier B.V. All rights reserved.