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

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

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.

Keywords: Au_nBe clusters geometrical configuration density functional method

Received: 22 November 2010
Revised: 24 December 2010
Accepted manuscript online:

PACS:	36.40.Cg	(Electronic and magnetic properties of clusters)
	36.40.Qv	(Stability and fragmentation of clusters)
	36.40.Wa	(Charged clusters)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10974138).

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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 2011 Chin. Phys. B 20 063601

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

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