Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 246, Issue 2, Pages 407-410Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.200844402
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- Japanese Society for the Promotion of Science
- Ministry of Education, Culture, Sports, Science and Technology, Japan
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The electronic properties of silicon carbide nanotubes (SiCNT) as a function of length, were investigated by means of density functional theory (DFT). We found that the increasing nanotube length yields a higher localization of the lowest unoccupied and highest occupied molecular orbitals (LUMO and HOMO), thus affecting the behavior of the band gap and chemical reactivity of the SiCNTs. It is also found that structural stability increase for longer and larger nanotubes. (c) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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