中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3637-3641.doi: 10.1088/1009-1963/16/12/014

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Effects of charge on the structures and spin moments of Ni13 cluster

马庆敏1, 王 静1, 李有成1, 谢 尊2, 刘 英2   

  1. (1)Department of Physics, Hebei Normal University, Shijiazhuang 050016, China; (2)Department of Physics, Hebei Normal University, Shijiazhuang 050016, China;National Key Laboratory for Materials Simulation and Design, Tsinghua University, Beijing 100080, China
  • 出版日期:2007-12-20 发布日期:2007-12-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574036 and 10574037), and the Hebei Natural Science Foundation (Grant Nos A2004000141 and 2005000143).

Effects of charge on the structures and spin moments of Ni13 cluster

Xie Zun(谢尊)a)b), Ma Qing-Min(马庆敏)a), Wang Jing(王静)a), Liu Ying(刘英)a)b)†, and Li You-Cheng(李有成)a)   

  1. a Department of Physics, Hebei Normal University, Shijiazhuang 050016, China; b National Key Laboratory for Materials Simulation and Design, Tsinghua University, Beijing 100080, China
  • Online:2007-12-20 Published:2007-12-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10574036 and 10574037), and the Hebei Natural Science Foundation (Grant Nos A2004000141 and 2005000143).

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摘要： The structural stability and magnetic properties of the icosahedral Ni$_{13}$, Ni$_{13}^{ + 1}$ and Ni$_{13}^{ - 1}$ clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a $D_{3d}$ structure, a distorted icosahedron, due to the Jahn--Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Ni$_{13}$ clusters.

关键词: density functional theory, Jahn--Teller distortion, stable structures, spin magnetic moments

Abstract: The structural stability and magnetic properties of the icosahedral Ni$_{13}$, Ni$_{13}^{ + 1}$ and Ni$_{13}^{ - 1}$ clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a $D_{3d}$ structure, a distorted icosahedron, due to the Jahn--Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Ni$_{13}$ clusters.

Key words: density functional theory, Jahn--Teller distortion, stable structures, spin magnetic moments

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

  • 36.40.Cg
36.40.Qv (Stability and fragmentation of clusters)