中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3637-3641.doi: 10.1088/1009-1963/16/12/014
马庆敏1, 王 静1, 李有成1, 谢 尊2, 刘 英2
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)
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.
中图分类号: (Electronic and magnetic properties of clusters)