The possibilities of the isomers for phosphorus clusters P-6
- 化学化工－已发表论文 
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.