A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters

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	A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters
	Y. F. Li; X. Y. Kuang; A. J. Mao; Y. Li; Y. R. Zhao
	2012
发表期刊	Journal of Molecular Modeling
ISSN	1610-2940
卷号	18 期号:1 页码:329-338
摘要	A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au (n) Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au (n) Na and Au (n+1) clusters. It is found that Au5Na and Au-6 have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis.
部门归属	[li, yan-fang; kuang, xiao-yu; mao, ai-jie; zhao, ya-ru] 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. [li, yang] sichuan univ, dept optoelect sci & technol, chengdu 610065, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china.;scu_lyf@163.com; scu_kuang@163.com
关键词	Au-na Cluster Density Functional Theory Geometric Configuration Ionization Potentials Ionization-potentials Co Oxidation Sodium Clusters Silver Photoionization Molecules Chemistry Elements Cs
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60080
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. F. Li,X. Y. Kuang,A. J. Mao,et al. A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(1):329-338.
APA	Y. F. Li,X. Y. Kuang,A. J. Mao,Y. Li,&Y. R. Zhao.(2012).A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(1),329-338.
MLA	Y. F. Li,et al."A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.1(2012):329-338.