Theoretical study of carbon doped small silicon clusters: Electron affinities of SinC (n=2-5)

Reiko Kishi, Motoki Gomei, Atsushi Nakajima, Suehiro Iwata, Koji Kaya

研究成果: Article査読

27 被引用数 (Scopus)

抄録

The geometries and energies of SinC and SinC- (n=2-5) were investigated with ab initio MO calculations including electron correlation. The Møller-Plesset perturbation theory was used for n=3-5. The configuration interaction (CI) calculations were carried out for n=2 and 3. The most stable isomers of the neutral SinC clusters have the structure in which an Si atom having the largest sp hybridization in the corresponding Sin+1 cluster is replaced by a C atom. For their anions, the structures in which an excess electron is distributed avoiding a C atom become stable. Moreover, the adiabatic electron affinities of SinC and vertical detachment energies of anionic SinC- were computed. They reproduced the trends of photoelectron spectra of SinC- reported previously.

本文言語English
ページ(範囲)8593-8604
ページ数12
ジャーナルJournal of Chemical Physics
104
21
DOI
出版ステータスPublished - 1996 6月 1

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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