A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters

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	A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters
	Y. R. Zhao; X. Y. Kuang; P. Shao; C. G. Li; S. J. Wang; Y. F. Li
	2012
发表期刊	Journal of Molecular Modeling
ISSN	1610-2940
卷号	18 期号:4 页码:1333-1343
摘要	The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic properties of bimetallic Ca2Aun (n = 1-9) and pure gold Au-n (n <= 11) clusters. The optimized geometries show that the most stable isomers for Ca2Aun clusters have 3D structure when n > 2, and that one Au atom capping the Ca2Aun-1 structure for different-sized Ca2Aun (n = 1-9) clusters is the dominant growth pattern. The average atomic binding energies and second-order difference in energies show that the Ca2Au4 isomer is the most stable among the Ca2Aun clusters. The same pronounced even-odd alternations are found in the HOMO-LUMO gaps, VIPs, and hardnesses. The polarizabilities of the Ca2Aun clusters show an obvious local minimum at n = 4. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found for the gold clusters.
部门归属	[zhao, ya-ru; kuang, xiao-yu; shao, peng; li, cheng-gang; wang, su-juan; li, yan-fang] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, 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	Ca-au Cluster Geometric Configuration Density Functional Theory Density-functional Theory Transition-metal Atoms Ab-initio Silver Clusters Silicon Clusters N=1-4 Clusters Basis-sets Polarizability Ag Potentials
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60493
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,P. Shao,et al. A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(4):1333-1343.
APA	Y. R. Zhao,X. Y. Kuang,P. Shao,C. G. Li,S. J. Wang,&Y. F. Li.(2012).A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(4),1333-1343.
MLA	Y. R. Zhao,et al."A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca-2-doped gold clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.4(2012):1333-1343.