Vibronic interactions in silicon polyhedra of the Si46 clathrate compound

Kazunari Yoshizawa, Takashi Kato, Masamitsu Tachibana, Tokio Yamabe

研究成果: ジャーナルへの寄稿記事

15 引用 (Scopus)

抄録

The vibronic (vibrational - electronic) interactions in the Si46 clathrate compound are discussed using the highly symmetric (SiH)20 and (SiH)24 cluster models to look at a possible correlation between the Jahn - Teller effect and the superconductivity. The vibronic coupling constants for six Hg modes in the mono-, tri-, and pentaanions of (SiH)20 and for twelve E4 modes in the tri- and pentaanions of (SiH)24 are calculated using the MNDO-PM3 method, one of the most reliable semiempirical molecular orbital methods, to know which mode of vibration plays a governing role in the Jahn-Teller distortions of these interesting hypothetical multianions. The lowest mode of about 100 cm-1 appears to significantly couple with their degenerate electronic states to exhibit a large coupling constant in both silicon clusters. This type of low-frequency mode is characteristic of nanosized molecular systems and would have relevance to acoustic phonon modes in the solid. If the Jahn - Teller distortions play a role in the appearance of the molecular superconductivity in the silicon clathrate compound as suggested in the fullerene A3C60 complexes, the lowest mode of vibration in the Si20 moiety should have a significant effect on the interesting solid-state properties.

元の言語英語
ページ(範囲)10113-10119
ページ数7
ジャーナルJournal of Physical Chemistry A
102
発行部数49
出版物ステータス出版済み - 12 3 1998
外部発表Yes

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Jahn-Teller effect
clathrates
Silicon
polyhedrons
Superconductivity
silicon
Silicon compounds
Fullerenes
Electronic states
interactions
Molecular orbitals
vibration mode
superconductivity
electronics
Acoustics
fullerenes
molecular orbitals
low frequencies
solid state
acoustics

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

これを引用

Vibronic interactions in silicon polyhedra of the Si46 clathrate compound. / Yoshizawa, Kazunari; Kato, Takashi; Tachibana, Masamitsu; Yamabe, Tokio.

:: Journal of Physical Chemistry A, 巻 102, 番号 49, 03.12.1998, p. 10113-10119.

研究成果: ジャーナルへの寄稿記事

Yoshizawa, K, Kato, T, Tachibana, M & Yamabe, T 1998, 'Vibronic interactions in silicon polyhedra of the Si46 clathrate compound', Journal of Physical Chemistry A, 巻. 102, 番号 49, pp. 10113-10119.
Yoshizawa, Kazunari ; Kato, Takashi ; Tachibana, Masamitsu ; Yamabe, Tokio. / Vibronic interactions in silicon polyhedra of the Si46 clathrate compound. :: Journal of Physical Chemistry A. 1998 ; 巻 102, 番号 49. pp. 10113-10119.
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abstract = "The vibronic (vibrational - electronic) interactions in the Si46 clathrate compound are discussed using the highly symmetric (SiH)20 and (SiH)24 cluster models to look at a possible correlation between the Jahn - Teller effect and the superconductivity. The vibronic coupling constants for six Hg modes in the mono-, tri-, and pentaanions of (SiH)20 and for twelve E4 modes in the tri- and pentaanions of (SiH)24 are calculated using the MNDO-PM3 method, one of the most reliable semiempirical molecular orbital methods, to know which mode of vibration plays a governing role in the Jahn-Teller distortions of these interesting hypothetical multianions. The lowest mode of about 100 cm-1 appears to significantly couple with their degenerate electronic states to exhibit a large coupling constant in both silicon clusters. This type of low-frequency mode is characteristic of nanosized molecular systems and would have relevance to acoustic phonon modes in the solid. If the Jahn - Teller distortions play a role in the appearance of the molecular superconductivity in the silicon clathrate compound as suggested in the fullerene A3C60 complexes, the lowest mode of vibration in the Si20 moiety should have a significant effect on the interesting solid-state properties.",
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