中文摘要：

本文基于Morse两体势函数采用微正则系综分子动力学模拟淬火方法求解了Morse团簇M_n（n=2-100）的基态几何结构和能量.计算结果准确重复了剑桥数据库中已给出的M_n（n=5-80）团簇的最低能量值,体现出基于微正则系综的分子动力学模拟淬火方法在寻找团簇基态结构上的有效性.通过分析Morse团簇的平均束缚能、二阶差分能和一阶差分能、平均最近邻原子间距及平均配位数,得到n=13,19,23,26,39,46,55,71为团簇幻数数列,发现相较平均配位数的影响、团簇平均最近邻原子间距对Morse团簇基态结构的稳定性基本不产生作用.

英文摘要：

The ground-state geometries and energies of the Morse clusters M_n（ n = 2-100） are systematically studied by the micro-canonic molecular dynamics simulated quenching method based on the Morse-type two-body inter-atomic potential.The calculated results reproduce precisely all the lowest energies of the M_n（ n = 2-80） clusters listed in the Cambridge Cluster Database,suggesting the efficiency of the micro-canonic molecular dynamics simulated quenching method in searching the ground-state geometries of clusters.Through analyzing the average binding energies,the second-and first-order energy differences,the average nearest-neighbor distances and the average coordination numbers,the magic-number sequences of M_n（ n = 2-100） clusters are obtained as n = 13,19,23,26,39,46,55 and 71.As compared with the influence of the average coordination number on the stabilities of the ground-state geometries,the influence of the average nearest-neighbor distance can be neglected.