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

• 来源期刊: 中国物理B（英文版）
• 关键词: density functional theory Au-Cu clusters structure stability
• 年，卷（期）: 2010,（11）
• 页码范围: 360-367
• 页数: 8页
• 语种: 英文

摘要

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 Au5Cu clusters are magic cluster with high chemical stability.