银团簇结构与特性的分子动力学研究

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徽团簇（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。

Molecular Dynamics Studies on Structure and Characteristics of Silver Clusters

Structure and energetics of silver clusters, AgN(N=3141), have been studied bmolecular-dynamics simulation. A model many-body dual potential function has been used in our simulations. Stable structures of microclusters with sizesN=313 and the energetics of clusters generated from FCC crystal structure with sizesN=13141 have been determined by molecular-dynamics simulation. It has been found that three dimemsinal structure of spherical cluster appears forN=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.