Geometric and electronic structures of fluorine bound silicon clusters

Reiko Kishi, Yuichi Negishi, Hiroshi Kawamata, Suehiro Iwata, Atsushi Nakajima, Koji Kaya

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Geometries and energies of SinF- and SinF (n=1-7) were investigated with ab initio MO calculations; the Møller-Plesset perturbation and coupled cluster methods were used to take into account the electron correlation. The F atom is bound to the apex atom in the Sin frame, and the electronic structures of the Sin part in SinF- and SinF are similar to those of the corresponding Sin and Si+ n, respectively. The calculated electron affinities (EAs) of SinF are in agreement with the experimental values. The size dependence of EAs of SinF is similar to that of the ionization energies of Sin at n≥5, whereas it is different at n≤4. In the HOMO of SinF (n≤4), the weak antibonding nature between F and Si greatly makes the SinF- anions unstable, resulting in small EA. The vibrationally resolved photoelectron spectra (PES) of SinF- (n=1-3) were measured, and were completely reproduced theoretically.

Original languageEnglish
Pages (from-to)8039-8058
Number of pages20
JournalJournal of Chemical Physics
Volume108
Issue number19
DOIs
Publication statusPublished - 1998 May 15

ASJC Scopus subject areas

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

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