Ab initio studies on the structures, vertical electron detachment energies, and stabilities of CnP- clusters

Chang Guo Zhan, Suehiro Iwata

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34 Scopus citations

Abstract

In this work, the structures, vertical electron detachment energies and fragmentation energies of CnP- clusters (n = 1 to 7) have been investigated by carrying out the geometry optimizations with MP2 method using 6-31G(d) augmented with a set of diffuse s p functions followed by the energy calculations at higher levels. It can be concluded from our calculated results that for the ground states the linear structures are stable only for C2P- and C3P-. Other CnP- (n = 4 to 7) clusters are slightly bent, and the bent CnP- with odd n is very floppy for bending motion. The contributions of the bending of the structures of CnP- with odd n to the stability can be ignored, and therefore these clusters could appear pseudolinear in experiment. The calculated vertical electron detachment and fragmentation energies of CnP- (n = 1 to 7) in their ground states reveal that the CnP- clusters with odd n are more stable than those with even n, which is consistent with the observed odd-even alternation in the TOF signal intensities. It has been also found that the odd-even alternation in fragmentation energies of CnP- is weaker than that of CnN-. Therefore, the stability difference for CnP- between the odd n and even n is smaller than that for CnN-. This conclusion is also coincident with the experimental observation reported.

Original languageEnglish
Pages (from-to)7323-7330
Number of pages8
JournalJournal of Chemical Physics
Volume107
Issue number18
DOIs
StatePublished - Nov 8 1997

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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