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
	2012
发表期刊	Journal of Molecular Modeling
ISSN	1610-2940
卷号	18 期号:1 页码:275-283
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.
部门归属	[zhao, ya-ru; kuang, xiao-yu; wang, su-juan; li, yan-fang] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [zheng, bao-bing] baoji univ arts & sci, dept phys, baoji 721007, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china.;scu_kuang@163.com
关键词	Be-au Cluster Geometric Configuration Density Functional Method Photoelectron-spectroscopy Exchange-energy Au Anions Ag Cu Approximation Potentials Transition Molecules
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60494
专题	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.