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)
a Department of Physics, Hebei Normal University, Shijiazhuang 050016, China; b National Key Laboratory for Materials Simulation and Design, Tsinghua University, Beijing 100080, China
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.
Fund: 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).
Cite this article:
Xie Zun(谢尊), Ma Qing-Min(马庆敏), Wang Jing(王静), Liu Ying(刘英), and Li You-Cheng(李有成) Effects of charge on the structures and spin moments of Ni13 cluster 2007 Chinese Physics 16 3637
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