Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations


Erkoc S.

CHEMICAL PHYSICS LETTERS, cilt.369, ss.605-609, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 369
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0009-2614(03)00040-x
  • Dergi Adı: CHEMICAL PHYSICS LETTERS
  • Sayfa Sayıları: ss.605-609

Özet

The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained. (C) 2003 Elsevier Science B.V. All rights reserved.