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
Publication statusPublished - 1996 Jun 1

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Electron affinity
Silicon
electron affinity
Carbon
Atoms
carbon
silicon
atoms
Electron correlations
Photoelectrons
detachment
Isomers
configuration interaction
Anions
photoelectrons
electrons
isomers
perturbation theory
anions
trends

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical study of carbon doped small silicon clusters : Electron affinities of SinC (n=2-5). / Kishi, Reiko; Gomei, Motoki; Nakajima, Atsushi; Iwata, Suehiro; Kaya, Koji.

In: Journal of Chemical Physics, Vol. 104, No. 21, 01.06.1996, p. 8593-8604.

Research output: Contribution to journalArticle

Kishi, Reiko ; Gomei, Motoki ; Nakajima, Atsushi ; Iwata, Suehiro ; Kaya, Koji. / Theoretical study of carbon doped small silicon clusters : Electron affinities of SinC (n=2-5). In: Journal of Chemical Physics. 1996 ; Vol. 104, No. 21. pp. 8593-8604.
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