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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 Mg n Ni clusters are also discussed when the number of Mg atom increases. 相似文献
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