The prediction of isomers for the phosphorus clusters P7+

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

In the study of cationic phosphorus cluster produced in direct laser vaporization, it has been observed P7+ shows the highest intensity in the mass spectrum. We acquired twenty-four P7+ isomers with molecular graphics and then carried out 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 or six-fold coordination. P7+ which derived from the most stable P6 by adding a phosphorus atom against the double bond has the lowest bonding energy. When there is a six-fold atom in the structure, the d orbital is involved in bonding. According to the bonding energies, the models with a planar ring or a six-fold atom are relatively less stable.

Original languageEnglish
Pages (from-to)479-483
Number of pages5
JournalMain Group Metal Chemistry
Volume22
Issue number8
DOIs
Publication statusPublished - 1999

Scopus Subject Areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Metals and Alloys
  • Materials Chemistry

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