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论文类型： 期刊论文

发表时间： 2008-08-20

发表刊物： CHEMICAL PHYSICS LETTERS

收录刊物： SCIE、EI、Scopus

卷号： 461

期号： 4-6

页面范围： 280-284

ISSN号： 0009-2614

摘要： 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.