根据化学键理论与拓朴原理 ,设计了 Nix Zr6 -x团簇的可能几何结构 ,并用从头算方法进行了构型优化 .结果表明 ,小团簇 Nix Zrn-x(n≤ 5)倾向于生成平面结构 ,而 6原子团簇则是八面体或三棱柱构型更稳定 .在大部分情况下 Zr原子把电荷转移给 Ni原子Fourteen Ni xZr 4-x , sixteen Ni xZr 5-x and twentythree Ni xZr 6-x clusters were proposed with chemical bond theory and topological principle and then optimized geometrically with ab initio calculations. It has been shown that nickel atoms tend to combine with zirconium atoms to form plane structure in small clusters(n≤5), but the six atom cluster enjoys to take shape of octahedron or triprism. In many cases the charge transfer is from zirconium atom to nickel atom.国家自然科学基金!(29892166,29983001);; 教育部博士点基金资助项
