Density functional theory calculations of small ZnmSn clusters


Katircioglu S. , Erkoc A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.546, ss.99-106, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 546
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(01)00432-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.99-106

Özet

We have investigated the structural and electronic properties of isolated neutral ZnmSn clusters for m + n less than or equal to 4 by performing density functional theory calculations at B3LYP level. We have obtained the optimum geometries, the electronic structures, and the possible dissociation channels of the clusters considered. (C) 2001 Elsevier Science B.V. All rights reserved.