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-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 676
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.03.013
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.109-113
  • Anahtar Kelimeler: InP nanotubes, self-consistent-field molecular-orbital calculation, PM3 method, LIQUID-SOLID GROWTH, BORON-NITRIDE, NANOWIRES, DIAMETER, LAYERS
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.