Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes

Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.676, pp.109-113, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 676
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.03.013
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.109-113
  • Keywords: InP nanotubes, self-consistent-field molecular-orbital calculation, PM3 method, LIQUID-SOLID GROWTH, BORON-NITRIDE, NANOWIRES, DIAMETER, LAYERS
  • Middle East Technical University Affiliated: No

Abstract

The structural and electronic properties of armchair and zigzag models of single-wall InP nanotubes have been investigated qualitatively by performing semi-empirical self-consistent-field molecular orbital calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and they may be used as conducting nanowires in nanodevice and optoelectronic applications. (C) 2004 Elsevier B.V. All rights reserved.