期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 980, 期 -, 页码 62-67出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2011.11.015
关键词
MgO clusters; Topological method; Global optimization; Low-energy structures
资金
- Undergraduate Innovative Research Training Program [2010173]
- National Natural Science Foundation of China [11174045, 11134005]
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.
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