摘要
本广首次将嵌入原子法的物理概念应用于金属团簇的理论研究,计算了(Cu)_n(n=2,4,6-8,12,13)团簇的几何结构和结合能,和从头计算法的理论结果符合较好,结果表明,金属团簇近邻原子数目较大的结构,其结合能较大,因而较稳定。
Based on the Embedded-Atom Method, we have performed a semiempirical calculation of structure and cohesive energy for (Cu)_n (n=2,4,6-8,12,13) clusters. The results are in fairly good agreement with those calculated with ab initio methods. The cohesive energy is found to increase with the increasing number of average neighbour atoms.
基金
国家自然科学基金
中科院量子光学(联合)开放实验室(上海光机所)资助项目
