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

---

Copy For Citation

Erkoc S.

CHEMICAL PHYSICS LETTERS, vol.369, pp.605-609, 2003 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 369
• Publication Date: 2003
• Doi Number: 10.1016/s0009-2614(03)00040-x
• Journal Name: CHEMICAL PHYSICS LETTERS
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Page Numbers: pp.605-609
• Middle East Technical University Affiliated: No

Abstract

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.