Geometric and electronic structures of fluorine bound silicon clusters

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

研究成果: Article査読

33 被引用数 (Scopus)


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.

ジャーナルJournal of Chemical Physics
出版ステータスPublished - 1998 5月 15

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学


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