原子团簇P6同分异构体的可能性

使用分子图形学方法设计出 2 3种可能的同分异构体 ,并对其进行了分子力学、PM3半经验量子化学和 ADF密度泛函优化。在 P6原子团簇模型设计中 ,磷原子采用一、二、三或四配位。从各异构体的比较可得知 ,由正四面体 P4派生出的结构在能量方面具有优势。椅式结构、船式结构和平面结构的能量依次增大

The Possibilities of the Isomers for Phosphorus Clusters P6

We acquired twenty three P 6 isomers with molecular graphics and then carried out the optimizations with molecular mechanics, PM3 semi empirical and ADF density functional calculations. When designing these isomers, the phosphorus atoms could be in one fold, two fold, three fold, four fold. From comparing the bonding energies of the different isomers, the structures derived from the most stable P 4 by adding two phosphorus atoms are favor in bonding energy. The bonding energy increases in the sequences of chair, boat and plane structures.