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 Based on the chemical bond theory and the topology principle, the possible geometry of NixZr6-x clusters was designed and optimized by ab initio method. The results show that small clusters NixZrn-x (n≤5) tend to generate plane Structure, while the 6-atom cluster is more stable in the octahedral or triangular prism configuration. In most cases, the Zr atom transfers charge to the Ni atom