用分子图形学方法设计出26种P10模型，并对其进行了分子力学、PM3半经验量子化学和Hartree－Fock从头算优化．在P10原子团簇模型设计中，磷原子采用一、二、三或四配位．大部分P10的模型是在P9+和P8的模型上分别增加1、2个原子生成的．这些模型包括15种在势能面上局域极小点和11种鞍点（或过渡态）．从模型优化后的能量比较可知，2个四面体P4与1个P2通过4个单键连接的桥式结构最稳定．从最稳定楔状P8可以派生多种构型，其中有一种的能量也相当低。由正四面体P4和楔状P8派生出的结构具有能量优势，它们是构造大分子磷原子团簇的重要的结构基元．在模型几何优化中，得到了带有2个一配位原子的特殊结构，它含有2个三键（1.95）。 26 kinds of P10 models were designed by molecular graphics method, and their molecular mechanics, PM3 semi-empirical quantum chemistry and Hartree-Fock ab initio optimization were carried out. In the P10 atomic cluster model design, phosphorus atoms adopt one, two, three or four coordination. Most models of P10 add 1 or 2 atoms to the P9 + and P8 models, respectively. These models include 15 kinds of local minimum points and 11 kinds of saddle points (or transition states) on the potential energy surface. From the comparison of the optimized energy of the model, it is known that the bridge structure of two tetrahedrons P4 and one P2 connected by four single bonds is the most stable. From the most stable wedge P8 can be derived from a variety of configurations, of which one of the energy is quite low. The structures derived from the tetrahedron P4 and the wedge P8 have energy advantages and are important structural motifs for constructing macromolecular phosphorus atom clusters. In the model geometry optimization, a special structure with two atoms of one coordination is obtained, which contains two triple bonds (1.95).