Effects of charge on the structures and spin moments of Nil3 cluster

The structural stability and magnetic properties of the icosahedral Ni13, Ni13^＋1 and Ni13^-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 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 Nil3 clusters.

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

The structural stability and magnetic properties of the icosahedralNi$_{13}$, Ni$_{13}^{ + 1}$ and Ni$_{13}^{ - 1}$ clusters have beenobtained by utilizing all-electron density functional theory with thegeneralized gradient approximations for the exchange-correlationenergy. The calculated results show that the ground states of neutraland charged clusters all favour a $D_{3d}$ structure, a distortedicosahedron, due to the Jahn--Teller effect. The radial distortionscaused by doping one electron and by doping one hole are opposite toeach other. Doping one electron will result in a 1/2 decrease anddoping one hole will result in a 1/2 increase of the total spin. Bothincreasing interatomic spacing and decreasing coordination will leadto an enhancement of the spin magnetic moments for Ni$_{13}$clusters.