Density functional theory calculations of small ZnmSn clusters
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.546, ss.99-106, 2001 (SCI-Expanded, Scopus)
- 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.