The prediction of the isomers for phosphorus clusters P-5(+), P-5(+), and P-5
- 化学化工－已发表论文 
In the study of cationic phosphorus clusters produced in direct laser vaporization, it has been observed that P-5(+) and P-5(-) show the higher intensity in the mass spectrum. We acquired nine P-5(+), P-5(-) and P-5 isomers with molecular graphics and then carried out the optimizations with molecular mechanics, PM3 semi-empirical and ADF density functional calculations. In these isomers, the phosphorus atoms could be in two-fold, three-fold, four-fold. According to bonding energies, the most stable P-5(+) has the square pyramidal structure. The planar pentagon configuration of P-5(-) has the lowest bonding energy. P-5 derived from the most stable P-4 by adding a twofold phosphorus atom has the most stable structure.