Structure prediction of large cationic phosphorus clusters

M. D. Chen, J. T. Li, R. B. Huang, L. S. Zheng, Chak Tong AU*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

49 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)439-445
Number of pages7
JournalChemical Physics Letters
Volume305
Issue number5-6
DOIs
Publication statusPublished - 28 May 1999

Scopus Subject Areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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