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

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

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113601-113602.doi: 10.1088/1674-1056/19/11/113601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

魏成富¹, 郭建军², 杨继先², 迭东²

(1)Mianyang Normal University, Mianyang 621000, China; (2)School of Physics and Chemistry, Xihua University, Chengdu 610039, China

收稿日期:2010-03-12 修回日期:2010-04-26 出版日期:2010-11-15 发布日期:2010-11-15
基金资助:
Project supported by the Foundation from the Education Commission of Sichuan Province, China (Grant No. 2006B042).

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

Guo Jian-Jun(郭建军)^a)^†, Wei Cheng-Fu(魏成富)^b), Yang Ji-Xian(杨继先)^a), and Die Dong (迭东)^a)

^a Mianyang Normal University, Mianyang 621000, China; ^b School of Physics and Chemistry, Xihua University, Chengdu 610039, China

Received:2010-03-12 Revised:2010-04-26 Online:2010-11-15 Published:2010-11-15
Supported by:
Project supported by the Foundation from the Education Commission of Sichuan Province, China (Grant No. 2006B042).

摘要/Abstract

摘要： 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.

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.

Key words: density functional theory, Au–Cu clusters, structure, stability

中图分类号:

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)

郭建军, 魏成富, 杨继先, 迭东. Density functional study of Au_nCu (n=1–7) clusters[J]. 中国物理B, 2010, 19(11): 113601-113602.

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[J]. Chin. Phys. B, 2010, 19(11): 113601-113602.

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

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

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