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根据化学键理论和拓扑学原理 ,设计了非晶态团簇NixZry(x :y =1∶2或 2∶1,x +y≤ 9)的几十种可能的构型 ,并应用量子化学从头算方法对它们的几何构型进行了优化 ,分析比较了这些构型的能量和稳定性。结果表明对于NixZry(x :y =1∶2 )低对称性的平面构型最稳定 ,而NixZry(x :y =2∶1)三棱柱构型最稳定。这可能是由于两者外层价电子的数量差异所致 :Zr仅有 4个价电子 ,较适宜配位数低的平面构型 ,而Ni(4s2 3d8) ,更适宜立体构型。
According to the theory of chemical bond and topology, dozens of possible configurations of the amorphous clusters NixZry (x: y = 1: 2 or 2: 1, x + y≤9) were designed and applied ab initio The methods are optimized for their geometrical configurations, and the energies and the stability of these configurations are analyzed and compared. The results show that the plane configurations for NixZry (x: y = 1: 2) low symmetry are the most stable while the NixZry (x: y = 2: 1) triangular prism configurations are the most stable. This may be due to the difference in the number of outer valence electrons between the two layers: Zr has only 4 valence electrons, which is more suitable for planar configuration with lower coordination number, while Ni (4s2 3d8) is more suitable for three-dimensional configuration.