由激光产生的磷原子团簇正离子的质谱图中呈现很强的 P5+和 P5- 谱峰。使用分子图形学方法设计出 9种可能的同分异构体 ,对其中性及正负离子分子进行了分子力学、PM3半经验量子化学和 ADF密度泛函优化。在磷原子团簇模型中 ,磷原子采用 2、3或 4配位方式成键。从各异构体成键能量的比较可得知 ,最稳定的 P5+构型是四方锥的结构 ,最稳定的 P5-构型是平面五边形的结构 ,而最稳定的 P5构型是在最稳定的 P4的增加一个 2配位原子所生成的结构 The P5 + and P5- peaks of the mass spectra of the phosphorus cluster cations generated by the laser show strong peaks. Nine possible isomers were designed using molecular profiling method, and their molecular mechanics, PM3 semi-empirical quantum chemistry and ADF-DFT were optimized for their neutral and anions. In the phosphorus atom cluster model, phosphorus atoms adopt 2, 3 or 4 coordination mode. From the comparison of the bonding energies of the isomers, the most stable P5 + configuration is the tetragonal cone structure, the most stable P5- configuration is a planar pentagonal structure, and the most stable P5 configuration is at The most stable P4 adds a 2-coordinate atom to the resulting structure