## 抄録

The geometries and energies of Si_{n}C and Si_{n}C^{-} (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 Si_{n}C clusters have the structure in which an Si atom having the largest sp hybridization in the corresponding Si_{n+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 Si_{n}C and vertical detachment energies of anionic Si_{n}C^{-} were computed. They reproduced the trends of photoelectron spectra of Si_{n}C^{-} reported previously.

本文言語 | English |
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ページ（範囲） | 8593-8604 |

ページ数 | 12 |

ジャーナル | Journal of Chemical Physics |

巻 | 104 |

号 | 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

## フィンガープリント

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