银团簇结构与特性的分子动力学研究  

Molecular Dynamics Studies on Structure and Characteristics of Silver Clusters

作　　者：周继承 何红波[1] 李义兵[1] 

机构地区：[1]中南大学铁道校区材料研究所,长沙410075

出　　处：《Chinese Journal of Chemical Physics》2001年第3期281-285,共5页化学物理学报（英文）

基　　金：国家自然科学基金 ( 69890 2 2 7;699710 0 7);霍英东基金资助项目&&

摘　　要：用分子动力学方法模拟了银团簇的结构与力能学。计算模拟中使用了一种基于第一性原理的原子间互作用多体势函数。通过分子动力学模拟确定了银微团簇 (原子个数 3～ 13)的稳态结构 ;模拟了原子个数为 13～ 141的银FCC晶体结构理想球形团簇的力能学 ,发现球形银团簇形成三维紧密结构 ;计算了平均结合能 ,给出了结合能随团簇原子数N的变化图 ,发现随N增大团簇结合能逐渐接近块材的数值。Structure and energetics of silver clusters, Ag N (N =3~141), have been studied by molecular-dynamics simulation. A model many-body dual potential function has been used in our simulations. Stable structures of microclusters with sizes N =3~13 and the energetics of clusters generated from FCC crystal structure with sizes N =13~141 have been determined by molecular-dynamics simulation. It has been found that three dimemsinal structure of spherical clusters appears for N =13 ~141. The caculation of average binding energy of silver clusters has been performed and the relationship plot between the binding energy and the cluster sizes also has been given. As the cluster size increases the calculated binding energy approachs the bulk cohesive energy.

关 键 词：银团簇 势函数 分子动力学 计算机模拟 结构 稳定性 力能学 

分 类 号：O643.1[理学—物理化学]