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使用分子图形学方法设计出１４种Ｐ６和２４种Ｐ８可能的结构，并对其进行了分子力学、ＰＭ３半经验量子化学和Ｇａｕｓｓｉａｎ ９８从头算优化和频率计算．在磷原子团簇模型设计中，原子采用一、二、三或四配位．从各异构体的比较可得知，最稳定的Ｐ６是由正四面体Ｐ４派生出的结构，楔状结构Ｐ８总能量最低．四面体Ｐ４和楔状结构Ｐ８是设计磷原子团簇模型的重要的候选子结构，磷原子团簇可使用单原子加和的方式逐步形成原子数目更大的团簇．中性偶数磷原子团簇的存在着五员平面环的子结构，但很少有平面六员环的子结构存在．
14 possible P6 and 24 possible P8 structures were designed using molecular profiling method, and their molecular mechanics, PM3 semi-empirical quantum chemistry and ab initio optimization and frequency calculation were performed. In the design of phosphorus atom cluster model, atoms adopt one, two, three or four coordination. From the comparison of isomers, the most stable P6 is derived from the tetrahedron P4, and the wedge P8 has the lowest total energy. Tetrahedron P4 and wedge P8 are important candidate substructures for the design of phosphorus atomic cluster models. Phosphorus clusters can be gradually formed into larger clusters by single atom addition. The existence of a five-member plane ring substructure exists for the neutral even phosphorous clusters, but few subsites of the planar six-membered ring exist.