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中国物理学会期刊

铍小团簇的基态能量、结构及其拓扑性质

CSTR: 32037.14.aps.48.642

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

CSTR: 32037.14.aps.48.642
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  • 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

     

    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 Ben(n=2—25) on cluster size was elucidated;and a systematic structure comparison of Ben with metal cluster Mn and rare-gas cluster LJn bound by long-range Morse potential and Lennard-Jones potential,respectively,was presented.Our results showed that structures of Ben,in the range of n=2—25,can be categorized as either Mn-like or LJn-like,and many-body contributions of the potential appears to play a significant role in determining the most stable structures in beryllium systems.

     

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