Geometric and electronic structures of silicon-sodium binary clusters. II. Photoelectron spectroscopy of SinNam- cluster anions

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

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Abstract

Electronic properties of silicon-sodium cluster anions (SinNam -,; 4≤n≤11, 1≤m≤3) were investigated by photoelectron spectroscopy using a magnetic-bottle type electron spectrometer. The electron affinities (EAs) of SinNam were determined from the threshold energies in the photoelectron spectra of SinNam -. Besides, the geometries and energies of SinNa- (n=1-7) were investigated with ab initio MO (molecular orbital) calculations; Møller-Plesset perturbation and coupled cluster methods were used to take into account the electron correlation. By an Na adsorption on Sin, the EA decreases for n=4-6, but increases for n≥7. The calculations for SinNa- show that the Sin framework for n=4-6 accepts at least two excess electrons. For Si7Na-, however, the charge transfer from the Na atom scarcely occurs to avoid distorting the close-packed Si7 framework. Moreover, the ionization energy (Ei) and EA of SinNam, show several patterns with the number of the Na atoms, which reflect the charge transfer mechanism in the cluster reflecting the nature of the electron-accepting orbitals of the corresponding Sin and the adsorption types of the Na atoms.

Original languageEnglish
Pages (from-to)10029-10043
Number of pages15
JournalJournal of Chemical Physics
Volume107
Issue number23
DOIs
Publication statusPublished - 1997 Dec 15

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ASJC Scopus subject areas

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

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