Structural and electronic properties of single-wall GaN nanotubes: semi-empirical SCF-MO calculations

Erkoc S., Malcioglu O. B., Tasci E.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.674, pp.1-5, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 674
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2003.12.020
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1-5
  • Keywords: GaN nanotubes, PM3 method, NITRIDE NANOTUBES, BORON-NITRIDE, NANOTECHNOLOGY, NANOWIRES, LAYERS
  • Middle East Technical University Affiliated: Yes

Abstract

The structural and electronic properties of armchair and zigzag models of single-wall GaN nanotubes have been investigated by performing semi-empirical molecular orbital self-consistent field calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. It has been found that GaN armchair tube with even number of hexagonal rings on the circumference has more excess charge on it and thus this tube may have better conducting properties, they may be candidates to be used as good conducting nanowires. (C) 2003 Elsevier B.V. All rights reserved.