Structures, stabilities and magnetic moment of small copper-nickel clusters |
| |
Authors: | Feng Cui-Ju Xue Yong-Hong Zhang Xiao-Yan and Zhang Xiao-Chun |
| |
Institution: | Department of Basic Courses, North China Institute of Science and Technology, Beijing 101601, China |
| |
Abstract: | This paper obtains the lowest-energy geometric structures and the
electronic and magnetic properties of small CuNi$_{N}$ clusters by
using all-electron density functional theory. The calculated results
reveal that the Cu atom prefers to occupy the apical site when $N
\le 9$ and for the clusters with $N=10$, the Cu atom starts to
encapsulate in the cage. The CuNi$_{7}$ and CuNi$_{9 }$ are magic
clusters. The magnetism correlates closely with the symmetry of the
clusters. For these clusters, the charge tends to transfer from the
nickel atoms to the copper atoms. It finds that the doping of Cu
atom decreases the stability of pure Ni$_{N}$ clusters. |
| |
Keywords: | first-principles calculations density functional for molecules copper-nickel clusters |
本文献已被 维普 等数据库收录! |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |