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

The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clus...

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Bibliographic Details
Published inChinese physics B no. 11; pp. 360 - 367
Main Author 郭建军 魏成富 杨继先 迭东
Format Journal Article
LanguageEnglish
Published 2010
Subjects
几何构型
化学稳定性
密度泛函理论
平面结构
异构体
相对稳定性
金团簇
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ISSN1674-1056
2058-3834

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Summary:The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copperdoped gold clusters, AunCu （n = 1-7）, are investigated using the density functional theory. Several low-lying isomers are determined. The results indicate that the ground-state AunCu clusters have planar structures for n = 1-7. The stability trend of the AunCu clusters （n = 1-7）, shows that odd-numbered AunCu clusters are more stable than the neighbouring even-numbered ones, thereby indicating the AusCu clusters are magic cluster with high chemical stability.
Bibliography:density functional theory, Au-Cu clusters, structure, stability
11-5639/O4
O641.121
TB383
ISSN:1674-1056
2058-3834