A theoretical study on the structures of phosphorus clusters P12

M. D. Chen*, H. B. Luo, Z. J. Qiu, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Twenty-eight structures of P12 were acquired with molecular graphics and optimizations were carried out with molecular mechanics, PM3 semi-empirical and ab initio calculations. In these structures, the phosphorus atoms could be two-fold, threefold or four-fold coordinated. The model of D3d symmetry derived from condensing two cuneane P8 via the sharing of four atoms is the most stable isomer. The imaging of enough cluster models can help to locate the global minimum. Many P12 structures are characterized by atoms in three-fold mode and those that have atoms(s) in two-fold coordination have high energies. Both tetrahedral P4 and cuneane P8 are common components and could be important candidates for the construction of larger clusters. A planar pentagonal structure is more popular than a hexagonal one in phosphorus clusters.

Original languageEnglish
Pages (from-to)291-297
Number of pages7
JournalMain Group Metal Chemistry
Volume23
Issue number5
DOIs
Publication statusPublished - 2000

Scopus Subject Areas

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

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