A density functional study of phosphorus-doped clusters CnP 3+ (n=1-8)

M. D. Chen*, X. B. Li, L. Dang, H. Liang, Q. E. Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

1 Citation (Scopus)


We have designed numerous models of CnP3+ (n=1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The C nP3+ (n=1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.

Original languageEnglish
Pages (from-to)133-140
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
Publication statusPublished - 31 Mar 2005

Scopus Subject Areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

User-Defined Keywords

  • Binary cluster cations
  • CP
  • Density function study
  • Phosphorus-doped carbon clusters


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