Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters

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	Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters
	Y. R. Zhao ; X. Y. Kuang ; B. B. Zheng ; S. J. Wang ; Y. F. Li
刊名	Journal of Molecular Modeling
	2012
卷号	18 期号:1 页码:275-283
关键词	Be-Au cluster Geometric configuration Density functional method photoelectron-spectroscopy exchange-energy au anions ag cu approximation potentials transition molecules
ISSN号	1610-2940
中文摘要	Ab initio methods based on density functional theory at BP86 level were applied to the study of the geometrical structures, relative stabilities, and electronic properties of small bimetallic Be2Au (n) (n = 1-9) clusters. The optimized geometries reveal that the most stable isomers have 3D structures at n = 3, 5, 7, 8, and 9. Here, the relative stabilities were investigated in terms of the averaged atomic binding energies, fragmentation energies and second-order difference of energies. The results show that the planar Be2Au4 structure is the most stable structure for Be2Au (n) clusters. The HOMO-LUMO gap, vertical ionization potential, vertical electron affinity and chemical hardness exhibit a pronounced even-odd alternating phenomenon. In addition, charge transfer and natural electron configuration were analyzed and compared.
原文出处	://WOS:000298756500026
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60494]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. R. Zhao,X. Y. Kuang,B. B. Zheng,et al. Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(1):275-283.
APA	Y. R. Zhao,X. Y. Kuang,B. B. Zheng,S. J. Wang,&Y. F. Li.(2012).Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(1),275-283.
MLA	Y. R. Zhao,et al."Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.1(2012):275-283.