Density Functional Study of the Structures and Energies of C nP33- (n = 2-8) Clusters

M. D. Chen, L. S. Zheng, Q. E. Zhang, M. H. Liu, Chak Tong AU*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

8 Citations (Scopus)


Using molecular graphics software, we have designed numerous models of CnP3- (n = 2-8). We carried out geometry optimizations and calculations of vibrational frequency by means of the B3LYP density functional method. After comparing the total energies of the isomers, we found that the ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The alternate behavior in electron affinity, bond length, and incremental binding energy with odd and even n match the peak pattern observed in the laser-induced mass spectra of CnP3-(n = 2-8). Other than a number of individual isomers, the structures with carbon and phosphorus atoms connected alternately are unstable. Most of the stable models have carbon units in the form of a ring or a chain connecting to different P, P2, and P3 units.

Original languageEnglish
Pages (from-to)10111-10117
Number of pages7
JournalJournal of Physical Chemistry A
Issue number47
Publication statusPublished - 27 Nov 2003

Scopus Subject Areas

  • Physical and Theoretical Chemistry


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