Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.

摘要: The geometries, stabilities, and electronic magnetic properties of Mg n X (X = Fe, Co, Ni, n = 1–9) clusters were investigated systematically within the framework gradient-corrected density functional theory. results show that Ni have similar geometric structures atom in prefers to be endohedrally doped. average atomic binding energies, fragmentation second-order differences energy, HOMO–LUMO gaps Mg4X Ni) possess relatively high stability. Natural population analysis was performed showed 3s 4s electrons always transfer 3d 4p orbitals bonding atoms, also from Mg atoms doped (Fe, Ni). In addition, spin moments analyzed compared. Several clusters, such as Mg1,2,3,4,5,6,8,9Fe, Mg1,2,4,5,6,8,9Co, Mg1,2,5,6,7,9Ni, present (4 μB, 3 2 respectively).