铍小团簇的基态能量、结构及其拓扑性质

ENERGY,STRUCTURE AND RELATED TOPOLOGICAL PROPERTY OF BERYLLIUM CLUSTERS:2≤ n ≤25 

采用一种１９８８年得到的第一性原理多体势来描述团簇Ｂｅｎ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Ｂｅｎ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Ｂｅｎ的结构和长程Ｍｏｒｓｅ势所描述的金属团簇Ｍｎ，以及ＬｅｎｎａｒｄＪｏｎｅｓ势所描述的惰性气体团簇ＬＪｎ的结构进行了比较分析．结果表明：在ｎ＝２—２５的尺寸范围内，Ｂｅｎ团簇基态结构可分为两类：类似于ＬＪｎ结构的基于正二十面体的堆积结构，和类似于Ｍｎ的其它类结构．导致Ｂｅｎ团簇结构随着ｎ的增大而在这两类结构间跳跃的原因是多体相互作用．

Abstract 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.