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


Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.676, ss.109-113, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 676
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.03.013
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.109-113

Özet

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.