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Indexed by:期刊论文

Date of Publication:2012-01-15

Journal:COMPUTATIONAL AND THEORETICAL CHEMISTRY

Included Journals:SCIE

Volume:980

Page Number:62-67

ISSN No.:2210-271X

Key Words:MgO clusters; Topological method; Global optimization; Low-energy structures

Abstract:A topological method combined with first-principles calculations is used to generate isomer structures and to globally search on the potential energy surface of (MgO)(n) clusters with n = 2-7. In addition to the previously reported ground-state configurations, our approach has located many new metastable isomer structures. The growth pattern of MgO clusters can be classified into three motifs: the expansion of two-dimensional ring-like structures, the combination of basic units like quadrangle and hexagon, and the addition of atoms to smaller-sized clusters. The size-dependent stability and electronic properties of MgO clusters are analyzed. Hexagonal ring-like unit is found highly stable for (MgO) clusters, while the (MgO)(n) cluster is not as stable as the clusters of other sizes. (C) 2011 Elsevier B.V. All rights reserved.