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

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【Author】 Guo Jian-Jun a),Wei Cheng-Fu b),Yang Ji-Xian a),and Die Dong a) a) School of Physics and Chemistry,Xihua University,Chengdu 610039,China b) Mianyang Normal University,Mianyang 621000,China

【机构】 School of Physics and Chemistry,Xihua University； Mianyang Normal University；

【摘要】 The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copper-doped gold clusters,Au n Cu (n=1-7),are investigated using the density functional theory.Several low-lying isomers are determined.The results indicate that the ground-state Au n Cu clusters have planar structures for n=1-7.The stability trend of the Au n Cu clusters (n=1-7),shows that odd-numbered Au n Cu clusters are more stable than the neighbouring even-numbered ones,thereby indicating the Au 5 Cu clusters are magic cluster with high chemical stability.更多还原

【Abstract】 The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copper-doped gold clusters,Au n Cu (n=1-7),are investigated using the density functional theory.Several low-lying isomers are determined.The results indicate that the ground-state Au n Cu clusters have planar structures for n=1-7.The stability trend of the Au n Cu clusters (n=1-7),shows that odd-numbered Au n Cu clusters are more stable than the neighbouring even-numbered ones,thereby indicating the Au 5 Cu clusters are magic cluster with high chemical stability.更多还原

【关键词】 density functional theory； Au-Cu clusters； structure； stability；
【Key words】 density functional theory； Au-Cu clusters； structure； stability；

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

【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2010年11期

【分类号】O561
【下载频次】33

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