Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2012-01-15

Journal: COMPUTATIONAL AND THEORETICAL CHEMISTRY

Included Journals: SCIE

Volume: 980

Page Number: 62-67

ISSN: 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.