Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters

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	Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters
	P. Shao; X. Y. Kuang; Y. R. Zhao; Y. F. Li; S. J. Wang
	2012
发表期刊	Journal of Molecular Modeling
ISSN	1610-2940
卷号	18 期号:8 页码:3553-3562
摘要	Ab initio method based on density functional theory at PW91PW91 level has been applied in studying the geometrical structures, relative stabilities, and electronic properties of small bimetallic Au (n) Be+ (n = 1-8) cluster cations. The geometrical optimizations indicate that a transition point from preferentially planar (two-dimensional) to three-dimensional (3D) structures occurs at n = 6. The relative stabilities of Au (n) Be+ clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, and second-order difference of energies. The calculated results reveal that the AuBe+ and Au5Be+ clusters possess higher relative stability for small size Au (n) Be+ (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Sequently, the natural population analysis and polarizability for our systems have been analyzed and compared further.
部门归属	[shao, peng; kuang, xiao-yu; zhao, ya-ru; li, yan-fang; wang, su-juan] 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.;shao19872005@126.com; scu_kuang@163.com
关键词	Aunbe++ Cluster Density Functional Method Geometrical Configuration Ground-state Beryllium Dimer Co Oxidation Transition Chemistry Polarizabilities Au-n(+) Atoms Be-2 Cs
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60211
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Shao,X. Y. Kuang,Y. R. Zhao,et al. Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(8):3553-3562.
APA	P. Shao,X. Y. Kuang,Y. R. Zhao,Y. F. Li,&S. J. Wang.(2012).Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(8),3553-3562.
MLA	P. Shao,et al."Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.8(2012):3553-3562.