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

The possible geometrical and the electronic structures of small MgnNi (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 MgnNi clusters are also discussed when the number of Mg atom increases.