中国物理B ›› 2009, Vol. 18 ›› Issue (4): 1436-1442.doi: 10.1088/1674-1056/18/4/025

• • 上一篇    下一篇

Structures, stabilities and magnetic moment of small copper-nickel clusters

冯翠菊, 薛永红, 张晓燕, 张晓春   

  1. Department of Basic Courses, North China Institute of Science and Technology, Beijing 101601, China
  • 收稿日期:2008-07-03 修回日期:2008-07-17 出版日期:2009-04-20 发布日期:2009-04-20

Structures, stabilities and magnetic moment of small copper-nickel clusters

Feng Cui-Ju(冯翠菊)†, Xue Yong-Hong(薛永红), Zhang Xiao-Yan(张晓燕), and Zhang Xiao-Chun(张晓春)   

  1. Department of Basic Courses, North China Institute of Science and Technology, Beijing 101601, China
  • Received:2008-07-03 Revised:2008-07-17 Online:2009-04-20 Published:2009-04-20

PDF (PC)

933

赞

摘要： This paper obtains the lowest-energy geometric structures and the electronic and magnetic properties of small CuNiN clusters by using all-electron density functional theory. The calculated results reveal that the Cu atom prefers to occupy the apical site when N ≤ 9 and for the clusters with N=10, the Cu atom starts to encapsulate in the cage. The CuNi7} and CuNi9 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 NiN clusters.

关键词: first-principles calculations, density functional for molecules, copper-nickel clusters

Abstract: This paper obtains the lowest-energy geometric structures and the electronic and magnetic properties of small CuNiN clusters by using all-electron density functional theory. The calculated results reveal that the Cu atom prefers to occupy the apical site when N ≤ 9 and for the clusters with N=10, the Cu atom starts to encapsulate in the cage. The CuNi7 and CuNi9 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 NiN clusters.

Key words: first-principles calculations, density functional for molecules, copper-nickel clusters

中图分类号:  (Electronic and magnetic properties of clusters)

  • 36.40.Cg
36.40.Mr (Spectroscopy and geometrical structure of clusters) 36.40.Qv (Stability and fragmentation of clusters) 33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)