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

Erkoc S.

CHEMICAL PHYSICS LETTERS, cilt.369, ss.605-609, 2003 (SCI-Expanded) 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
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.605-609
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.