Geometric and electronic structures of silicon-sodium binary clusters. I. Ionization energy of SinNam

Reiko Kishi, Suehiro Iwata, Atsushi Nakajima, Koji Kaya

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79 Citations (Scopus)

Abstract

Sodium doped silicon clusters (SinNam; 1≤n≤14, 1≤m≤5) produced by two types of laser vaporization were studied. The adsorption of Na atoms on the Sin clusters leads the substantial lowering of the ionization energy, Ei, of SinNam clusters. Their reactivity toward NO molecules was measured with a fast flow reactor, and the anticorrelation between the Eis and the reactivity was clearly observed; species having low Ei exhibit high reactivity and vice versa. Moreover, the clear parallelism between the Eis of SinNa and the EAs of Sin is found. This is consistent with the fact that the structure of SinNa clusters keeps the frame of the corresponding Sin cluster unchanged and that the electronic structure of SinNa is similar to that of the corresponding negative ion Sin -. In addition to the experimental studies, the geometries, adsorption energies, and vertical ionization energies of SinNa (n = 1-7) were investigated with ab initio MO calculations including electron correlation; The Møller-Plesset perturbation theory was used and the configuration interaction (CI) calculation was carried out, particularly for a diatomic molecule, SiNa.

Original languageEnglish
Pages (from-to)3056-3070
Number of pages15
JournalJournal of Chemical Physics
Volume107
Issue number8
DOIs
Publication statusPublished - 1997 Aug 22

ASJC Scopus subject areas

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

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