A theoretical study of the isomers of phosphorus clusters P11, P11+ and P11-

M. D. Chen*, H. B. Luo, M. H. Liu, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Seventeen structures of P11, thirteen structures of P11+ and eighteen of P11- were acquired with molecular graphics and optimizations were carried out with molecular mechanics, PM3 semi-empirical and B3LYP DFT calculations. According to total energies, the most stable isomers have been predicted. A cationic cluster prefers to adopt structures with four-fold coordinated atom(s). There is at least one two-fold atom in each of the models, and none of the structures is with all atoms in three-fold mode. Many isomers are derived from cuneane P8, especially for the formation of the most stable isomers; the cuneane P8 should be considered as an important candidate for the construction of larger clusters. The planar pentagonal unit has been found to be a common substructure in the isomers.

Original languageEnglish
Pages (from-to)361-367
Number of pages7
JournalMain Group Metal Chemistry
Volume23
Issue number7
DOIs
Publication statusPublished - 2000

Scopus Subject Areas

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

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