Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1-7)

Reiko Kishi, Atsushi Nakajima, Suehiro Iwata, Koji Kaya

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22 Citations (Scopus)

Abstract

The geometries, ionization energies and adsorption energies of siliconsodium binary clusters (SinNa, n=1-7) were studied with ab initio MO calculations. All the calculations were carried out at the restricted Hartree-Fock level of approximation for both closed and open shell systems. The structure of the most stable isomer of the SinNa clusters keeps the frame of the corresponding Si cluster unchanged. The electronic structure of SinNa is similar to that of the corresponding negative ions Si-n. The ionization energies of SinNa were evaluated with the ΔSCF method, and they become smaller than that of the corresponding Sin as was reported experimentally.

Original languageEnglish
Pages (from-to)200-206
Number of pages7
JournalChemical Physics Letters
Volume224
Issue number1-2
DOIs
Publication statusPublished - 1994 Jul 8

ASJC Scopus subject areas

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

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