Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

doi:10.1088/1674-1056/20/6/063601

中国物理B ›› 2011, Vol. 20 ›› Issue (6): 63601-063601.doi: 10.1088/1674-1056/20/6/063601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

陈冬冬, 邝小渝, 赵亚儒, 邵鹏, 李艳芳

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2010-11-22 修回日期:2010-12-24 出版日期:2011-06-15 发布日期:2011-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10974138).

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

Chen Dong-Dong(陈冬冬), Kuang Xiao-Yu(邝小渝)^†, Zhao Ya-Ru(赵亚儒), Shao Peng(邵鹏), and Li Yan-Fang(李艳芳)

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2010-11-22 Revised:2010-12-24 Online:2011-06-15 Published:2011-06-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10974138).

摘要/Abstract

摘要： We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic Au_nBe (n=1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Au_n clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au₂Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n=4.

Abstract: We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic Au_nBe (n=1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Au_n clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au₂Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n=4.

Key words: Au_nBe clusters, geometrical configuration, density functional method

中图分类号: (Electronic and magnetic properties of clusters)

36.40.Cg

36.40.Qv (Stability and fragmentation of clusters) 36.40.Wa (Charged clusters)

陈冬冬, 邝小渝, 赵亚儒, 邵鹏, 李艳芳. Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study[J]. 中国物理B, 2011, 20(6): 63601-063601.

Chen Dong-Dong(陈冬冬), Kuang Xiao-Yu(邝小渝), Zhao Ya-Ru(赵亚儒), Shao Peng(邵鹏), and Li Yan-Fang(李艳芳). Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study[J]. Chin. Phys. B, 2011, 20(6): 63601-063601.

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Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

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