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タイトル: | The Microscopic Basis of the Low-Frequency Excitations in B2O3 Glass (SOLID STATE CHEMISTRY- Amorphous Materials) |
著者: | Uchino, Takashi Lin, Hong Kozuka, Hiromitsu Yoko, Toshinobu |
キーワード: | B2O3 glass Raman spectra Low-frequency properties Molecular orbital calculations Localized vibrations |
発行日: | Mar-1997 |
出版者: | Institute for Chemical Research, Kyoto University |
誌名: | ICR Annual Report |
巻: | 3 |
開始ページ: | 22 |
終了ページ: | 23 |
抄録: | We have performed ab initio molecular orbital calculations on the clusters modeling the medium-range ordering (MRO) region of B2O3 glass at the Hartree-Fock (HF)/6-31G* levels. Their equilibrium geometries, harmonic vibrational frequencies, and Raman scattering intensities have been calculated. The calculations have reproduced the boson peak frequencies of vitreous B2O3 observed at 24 cm-1 and 137 cm-1. The normal coordinates have demonstrated that these low-frequency vibrational modes are due to the wavelike motions of atoms within the region composed of one (for the mode at 137 cm-1) or two (for the mode at 24 cm-1) boroxol ring(s). The results suggest that the boson peak originates from the collective harmonic vibrations localized in the MRO region of glasses. |
URI: | http://hdl.handle.net/2433/65115 |
出現コレクション: | Vol.3 (1996) |
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