Structure prediction of large cationic phosphorus clusters
- 化学化工－已发表论文 
Guided by the mass spectrum of cationic phosphorus clusters produced in direct laser vaporization, we optimized nine P-8 isomers with density functional calculations and chose the most stable cuneane P-8 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 P-8 isomers. Other cationic phosphorus clusters up to P-89(+), were also constructed. In these clusters, cuneane P-8 polymerizes to a long tubular shape with one extra phosphorus atom located at the end. (C) 1999 Elsevier Science B.V. All rights reserved.