Structural and Electronic Trends among Group 15 Elemental Nanotubes

We have investigated the structural and electronic characteristics of single-walled nanotubes composed of group 15 elements P, As, Sb, and Bi. Systematic quantum chemical studies on the elemental nanostructures were performed to obtain periodic trends for their stabilities, structural principles, an...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2009-07, Vol.113 (28), p.12220-12224
Main Authors: Karttunen, Antti J, Tanskanen, Jukka T, Linnolahti, Mikko, Pakkanen, Tapani A
Format: Article
Language:English
Subjects:
C: Nanops and Nanostructures
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Summary:We have investigated the structural and electronic characteristics of single-walled nanotubes composed of group 15 elements P, As, Sb, and Bi. Systematic quantum chemical studies on the elemental nanostructures were performed to obtain periodic trends for their stabilities, structural principles, and electronic properties. By studying P, As, Sb, and Bi nanotubes up to 5.4, 5.0, 5.7, and 6.0 nm in diameter, respectively, we found their structures and stabilities to converge smoothly toward their experimental bulk counterparts. A rhombohedral structural model was found to be favored over an orthorhombic one for all the elements, but in accordance with the experimental characteristics of the elements also the orthorhombic model was found to be important for phosphorus. All studied group 15 nanotubes were found to be semiconducting.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp902379v