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

• 来源期刊: 中国物理B（英文版）
• 关键词: density functional theory Jahn-Teller distortion stable structures spin magnetic moments
• 年，卷（期）: 2007,（12）
• 页码范围: 3637-3641
• 页数: 5页
• 语种: 英文

摘要

The structural stability and magnetic properties of the icosahedral Ni13, Ni+131 and Ni13-1 clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchangecorrelation energy. The calculated results show that the ground states of neutral and charged clusters all favour a D3d 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 Ni13 clusters.