Rh_n(n=3～57)团簇基态物性的遗传算法研究(英文)Structural Properties of the Global Minimum Rh_n(n=3～57) Clusters
张蓓;王辉;马树国;马存山;周磊;张军;
摘要(Abstract)：
采用半经验的Gupta多体势结合遗传算法,系统地研究了Rhn(n=3～57)团簇的几何结构特性.我们发现在铑团簇的生长中存在类fcc构型与类Ih构型之间的竞争,从n=39开始,铑团簇呈现出明显的Ih生长模式.Rhn(n=3～57)团簇的幻数为13,19,23,38,55,结合铑团簇的平均最近邻原子间距和平均配位数,分析了铑团簇幻数序列存在的原因.我们发现团簇内部原子具有增强团簇对称性和加强团簇稳定性的显著作用.
关键词(KeyWords)： Gupta多体势;Rh团簇;遗传算法
基金项目(Foundation): Supported by“XJU-SRT”program,(Grant No.XJU-SRT-Y08002)
作者(Authors): 张蓓;王辉;马树国;马存山;周磊;张军;
参考文献(References)：
- [1] Stoyan Pisov,Ana Proykova.Optimization of molecular clusters configurations using a Genetic Algorithm[J].Meeting in Physics at University sofia.2001,3:1-4.
- [2] Yehuda Zeiri.Study of lowest energy structure of atomic clusters using a genetic algorithm[J].Computer Physics Commu- nications.1997,103:28-42.
- [3] Bernd Hartke.Global Geometry Optimization of Clusters Using Genetic Algorithm[J].J Phys Chem,1993,97:9973-9976.
- [4] Reddy B V,Nayak S K,Khanna S N,et al.Electronic structure and magnetism of Rhn(n = 2 ～ 13) clusters[J].Phys Rev B,1999,59:5214-5222.
- [5] Changhong Chien,Estela Blaisten-Barojas,Mark R.Pederson.Many-body potential and structure for rhodium clusters[J]. J Chem Phys,2000,112:2301-2307.
- [6] Wang Lichang,Ge Qingfeng.Studies of rhodium nanoparticles using the first principles density functional theory calcula- tions[J].Chem Phys Lett,2002,366:368-376.
- [7] Aguilera-Granja F,Rodríguez-López J L,Michaelian K,et al.Structure and magnetism of small rhodium clusters[J]. Phys Rev B,2002,66:224410-1-4.
- [8] Sakir Erkoc.Empirical many-body potential energy function used in computer simulations of condensed matter proper- ties[J].Physics Reports,1997,278:79-105.
- [9] Wang Jinlan,Wang Guanghou,Ding Feng,et al.Structural transition of Si clusters and their thermodynamics[J].Chem Phys Lett,2001,341:529-534.
- [10] Holland.Adaptation in National and Artificial Systerms[M].Michigan:University of Michigan press,1975.
- [11] Xiang Y,Sun D Y,and Gong X G.Generalized Simulated Annealing Studies on Structures and Properties of Nin(n=2～55)Clusters[J].J Phys Chem,2000,104:2746-2751.