Guided by the mass spectrum of cationic phosphorus clusters produced in direct laser vaporization, we optimized nine P8 isomers with density functional calculations and chose the most stable cuneane P8 as building units for larger clusters. Eight isomers of P+25 were proposed and full geometry optimizations were carried out with molecular mechanics, semi-empirical PM3 and density functional calculations. Then four models of P+33 were built based on the most stable P+25 and P8 isomers. Other cationic phosphorus clusters up to P+89, were also constructed. In these clusters, cuneane P8 polymerizes to a long tubular shape with one extra phosphorus atom located at the end.
Scopus Subject Areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry