铍小团簇的基态能量、结构及其拓扑性质

采用一种1988年得到的第一性原理多体势来描述团簇Be_n中原子之间的相互作用，用模拟自然生物进化的方法系统地优化计算了Be_n团簇(n=2—25)的基态能量和几何结构，分析了其拓扑性质，总结了能量和结构随原子数目的变化规律，并将得到的Be_n的结构和长程Morse势所描述的金属团簇M_n，以及Lennard-Jones势所描述的惰性气体团簇LJ_n的结构进行了比较分析.结果表明：在n=2—25的尺寸范围内 关键词：

ENERGY,STRUCTURE AND RELATED TOPOLOGICAL PROPERTY OF BERYLLIUM CLUSTERS:2

We investigated the energy,structure and related topological property of beryllium clusters bound by a recently developed first-principles many-body potential(Estela Blaisten-Barojas and S.N.Khanna,Phys.Rev.Lett.,61(1988),1477).A modified cluster structure optimization method based on the genetic algorithms was used to search for the global minimum of the potential.Dependence of the energy,structure and related topological property of beryllium clusters Be_n(n=2—25) on cluster size was elucidated;and a systematic structure comparison of Be_n with metal cluster M_n and rare-gas cluster LJ_n bound by long-range Morse potential and Lennard-Jones potential,respectively,was presented.Our results showed that structures of Be_n,in the range of n=2—25,can be categorized as either M_n-like or LJ_n-like,and many-body contributions of the potential appears to play a significant role in determining the most stable structures in beryllium systems.