Density functional theory calculations of small ZnmSn clusters

Katircioglu, ŞENAY; Erkoc, A

doi:10.1016/s0166-1280(01)00432-8

Density functional theory calculations of small ZnmSn clusters

Atıf İçin Kopyala

Katircioglu S., Erkoc A.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.546, ss.99-106, 2001 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 546
Basım Tarihi: 2001
Doi Numarası: 10.1016/s0166-1280(01)00432-8
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.99-106
Orta Doğu Teknik Üniversitesi Adresli: Evet

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.