Density functional study of AunCu (n=1-7) clusters |
| |
Authors: | Guo Jian-Jun Wei Cheng-Fu Yang Ji-Xian and Die Dong |
| |
Institution: | School of Physics and Chemistry, Xihua University, Chengdu 610039, China;Mianyang Normal University, Mianyang 621000, China;School of Physics and Chemistry, Xihua University, Chengdu 610039, China;School of Physics and Chemistry, Xihua University, Chengdu 610039, China |
| |
Abstract: | The possible stable geometrical configurations and the relative stabilities of the lowest-lying isomers of copper-doped 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. |
| |
Keywords: | density functional theory Au-Cu clusters structure stability |
|
| 点击此处可从《海洋学报(英文版)》浏览原始摘要信息 |
| 点击此处可从《海洋学报(英文版)》下载免费的PDF全文 |
|