Parity alternation of ground-state Pn- and P n+ (n = 3-15) phosphorus clusters

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

The ground-state structures of neutral, cationic, and anionic phosphorus clusters Pn, Pn+, and Pn- (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The Pn+ and Pn- (n = 3-15) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies.

Original languageEnglish
Pages (from-to)216-222
Number of pages7
JournalJournal of Physical Chemistry A
Volume111
Issue number2
DOIs
Publication statusPublished - 18 Jan 2007

Scopus Subject Areas

  • Physical and Theoretical Chemistry

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