模拟淬火算法结合Gupta势研究Rh_n(n=2～100)团簇的基态特性  

Study of structural properties of Rh_n(n=2～100)clusters by using Gupta potential with the simulation of quenching method

作　　者：买力坦.开来木 李春丽[1] 段海明[1] 

机构地区：[1]新疆大学物理科学与技术学院,乌鲁木齐830046

出　　处：《原子与分子物理学报》2013年第2期223-228,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10864005;11164029);新疆维吾尔自治区自然科学基金(2011211A008)

摘　　要：采用Gupta多体势结合分子动力学模拟淬火方法及遗传算法、分别求解了Rhn(n=2～100)团簇的最低能几何结构及能量,结果表明:与模拟淬火方法所得最低能结构(视为基态结构)相比,当铑团簇尺寸为60以下时,遗传算法基本可以找到全部基态(除Rh50以外);但随团簇尺寸增大遗传算法寻找基态结构效率明显下降.通过系统分析淬火结构势能分布图得出模拟淬火算法寻找团簇基态能量(结构)的有效温度区间,同时也进一步说明了该方法在寻找团簇基态结构时与团簇尺寸的非简单依赖关系.The ground-state geometries and energies of Rhn （n = 2 - 100） clusters are investigated by u- sing Gupta potential combined with the molecular dynamics simulated quenching method and the genetic algorithm. Our results show that： as comparing the lowest energy structure obtained from the simulated quenching method which can be regarded as the ground-state structure, almost all these ground-state ge- ometries can be found （except Rhs0） by using the genetic algorithm for clusters containing 60 or less at- oms, but the efficiency of capturing the ground-state geometry decreases obviously with increasing the cluster size. The effective temperature range for obtaining the ground-state energy （geometry） is ob- tained by systematically analyzing the energy distributions of the simulated quenching structures, and the correlation between the quenching method of finding the ground-state and the cluster size is also in- vestigated further.

关 键 词：GUPTA势 团簇 基态 分子动力学 模拟淬火 

分 类 号：O469[理学—凝聚态物理] O561.1[理学—电子物理学]