Density functional study of AunCu (n=1–7) clusters

doi:10.1088/1674-1056/19/11/113601

Abstract The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copper-doped gold clusters, Au_nCu (n=1–7), are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state Au_nCu clusters have planar structures for n = 1–7. The stability trend of the Au_nCu clusters (n=1–7), shows that odd-numbered Au_nCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the Au₅Cu clusters are magic cluster with high chemical stability.

Keywords: density functional theory Au–Cu clusters structure stability

Received: 12 March 2010
Revised: 26 April 2010
Accepted manuscript online:

PACS:	31.15.E-
	36.40.Cg	(Electronic and magnetic properties of clusters)
	36.40.Mr	(Spectroscopy and geometrical structure of clusters)
	36.40.Qv	(Stability and fragmentation of clusters)

Fund: Project supported by the Foundation from the Education Commission of Sichuan Province, China (Grant No. 2006B042).

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Guo Jian-Jun(郭建军), Wei Cheng-Fu(魏成富), Yang Ji-Xian(杨继先), and Die Dong (迭东) Density functional study of Au_nCu (n=1–7) clusters 2010 Chin. Phys. B 19 113601

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Density functional study of AunCu (n=1–7) clusters

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Density functional study of Au_nCu (n=1–7) clusters