基于Murrell等提出的有效正体加三体展开势能函数对铅微团簇Pbn (n =2～ 3 0 )的结构及面心立方晶体铅的表面行为进行了计算机模拟。发现Pbn 微团簇的结构衍生规律为 :依次增加一个三配位的表面原子 ,分子表面为三元环所覆盖 ,整个分子为畸变的四面体的密堆积 ;f (c)铅晶体的表面层原子间内压缩最为严重 (最大达 8% ) ,从第三层开始层间距的伸缩率已经很小 ( <1 % )。 The structure of lead micro-clusters Pb n (n = 2 ~ 3 0) and the surface behavior of the face-centered cubic (Pb) -crystal lead were simulated based on the effective potentials plus tristimulus developed by Murrell et al. It is found that the structure of Pbn micro-clusters derives from the following sequence: a tri-coordinated surface atom is added in turn, the surface of the molecule is covered by a three-membered ring, and the entire molecule is a dense packing of distorted tetrahedron; f Compression between atoms is the most serious (up to 8%), from the beginning of the third floor layer expansion rate has been very small (<1%).