Parity alternation of ground-state P(n)(-) and P(n)(+) (n = 3-15) phosphorus clusters.
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.
Chen
M D
MD
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. mdchen@xmu.edu.cn
Chen
Q B
QB
Liu
J
J
Zheng
L S
LS
Zhang
Q E
QE
Au
C T
CT