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

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.