The prediction of isomers for phosphorus clusters P8 and P9/+

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

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

30 Citations (Scopus)


In the study of cationic phosphorus clusters produced in direct laser vaporization, it has been realized that P8 and P9/+ are entities to be considered in mass spectrum interpretation. We acquired 20 P8 and 19 P9/+ 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 adopt twofold, threefold or fourfold coordination. According to the bonding energies, the cage-shape models are more stable than the planar ones, and the models with a large planar ring are the least stable. The most stable curtcane P8 structure with 12 single bonds was adopted as the basic unit for polymerization. By adding a phosphorus atom to the bottom right side of cuneane and assuming a positive charge for optimization, we derived P9/+ isomers and identified the one with the lowest bonding energy. We detected that the P9/+ isomers with double bonds are less stable and the distortion of P9/+ isomers with high symmetry would result in lower bonding energies. (C) 2000 Elsevier ScienCe B.V.

Original languageEnglish
Pages (from-to)195-201
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - 17 Mar 2000

Scopus Subject Areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

User-Defined Keywords

  • Density functional
  • Isomers P, P/
  • Molecular graphics
  • Molecular mechanics
  • Phosphorus clusters


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