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

M D Chen; Q B Chen; J Liu; L S Zheng; Q E Zhang; C T Au

doi:10.1021/jp0669355

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

J Phys Chem A. 2007 Jan 18;111(2):216-22. doi: 10.1021/jp0669355.

Authors

M D Chen¹, Q B Chen, J Liu, L S Zheng, Q E Zhang, C T Au

Affiliation

¹ State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Center for Theoretical Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China. [email protected]

PMID: 17214456
DOI: 10.1021/jp0669355

Abstract

The ground-state structures of neutral, cationic, and anionic phosphorus clusters P(n), P(n)(+), and P(n)(-) (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The P(n)(+) and P(n)(-) (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.