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

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)8593-8604
Number of pages12
JournalJournal of Chemical Physics
Volume104
Issue number21
DOIs
Publication statusPublished - 1996 Jun 1

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Theoretical study of carbon doped small silicon clusters: Electron affinities of Si<sub>n</sub>C (n=2-5)'. Together they form a unique fingerprint.

  • Cite this