Structural and Electronic Trends among Group 15 Elemental Nanotubes

Antti J. Karttunen*, Jukka T. Tanskanen, Mikko Linnolahti, Tapani A. Pakkanen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

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 ail 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.

Original languageEnglish
Pages (from-to)12220-12224
Number of pages5
JournalJournal of Physical Chemistry C
Volume113
Issue number28
DOIs
Publication statusPublished - 16 Jul 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • RING-SHAPED ALLOTROPES
  • CRYSTAL-STRUCTURE
  • BLACK PHOSPHORUS
  • BISMUTH NANOTUBES
  • 1ST-PRINCIPLE CALCULATIONS
  • ANTIMONY NANOTUBES
  • BASIS-SETS
  • DEGREES K
  • ROUTE

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