Density functional theory study on Ni-doped Mg_nNi (n = 1-7) clusters

The possible geometrical and the electronic structures of small Mg_nNi (n = 1-7) clusters are optimised by the density functional theory with a LANL2DZ basis set. The binding energy, the energy gap, the electron affinity, the dissociation energy and the second difference in energy are calculated and discussed. The properties of Mg_nNi clusters are also discussed when the number of Mg atom increases.