铜团簇几何结构和结合能的半经验理论研究(Ⅱ)——正二十面体密堆结构和立方八面体密堆结构的研究
Structure and Cohesive Energy of Cu Clusters (Ⅱ)—— Study of Icosahedra and fcc Cuboctahedra Clusters
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摘要: 利用已建立的嵌入原子法描述铜团簇中原子之间的相互作用,本文分别计算了一些具有正二十面体和立方八面体密堆结构形式的铜小团簇(原子数n为13<n<201)的结合能,阐述了结合能随结构团簇大小的变化规律。根据计算结果,在原子数目增到103时,团簇将由正二十面体密堆结构形式转化为立方八面体密堆结构形式,这一结果和已有的实验观测是一致的。Abstract: Based on the Embedded-Atom Method, we have performed a semiempirical calculation of structure and cohesive energy for some icosahedra and fcc cuboctahedra copper clusters with atomic number from 13 to 201. The dependence of the cohesive energy on the atomic number and the structure has been elucidated, and a critical size of a crossover from icosahedral to crystalline symmetry has been estimated as n~103. The results are consistent with available experimental resules.