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 af...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.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 10676022)
文摘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.
