【摘要】 采用一种第一性原理多体势来描述团簇Ben中原子之间的相互作用,用模拟自然界生物进化的方法系统地优化计算了Ben团簇(n=2-55)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的结果和长程Morse势所描述的金属团簇Mn,以及LennardJones势所描述的惰性气体团簇LJn进行了比较更多还原

【Abstract】 We investigate the energy, structure and related topological property of beryllium clusters bound by a recently developed first principles many body potential(BBK). A modified cluster structure optimization method based on the genetic algorithms is used to search for the global minimum of the potential surface. Dependence of the energy, structure and related topological property of beryllium clusters Be n (n=2-55) on cluster size is elucidated, and a comparison of Be n with metal cluster M n and raregas cluster LJ n bound by long range Morse potential and Lennard Jones potential, respectively, is presented.更多还原