Enviar artigo por via de e-mail Quantum-Chemical Study of Synthesized Ultrafine Bi2O3–B2O3–BaO Glasses
- Autores: Plekhovich S.1, Plekhovich A.2, Kut’in A.2, Budruev A.1
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Afiliações:
- Lobachevsky National Research University of Nizhny Novgorod
- Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences
- Edição: Volume 57, Nº 5 (2023)
- Páginas: 404-411
- Seção: НАНОДИСПЕРСНЫЕ СИСТЕМЫ И МАТЕРИАЛЫ
- URL: https://journals.rcsi.science/0023-1193/article/view/140016
- DOI: https://doi.org/10.31857/S0023119323050108
- EDN: https://elibrary.ru/MZDJPU
- ID: 140016
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Resumo
The object of the study is ultrafine bismuth barium borate glasses 20Bi2O3–хBaO–(80−х)B2O3, х = 5, 10, or 20 mol % BaO, synthesized using a unique version of the sol–gel method and holding promise for fabricating functional crystalline glass ceramics, in particular, based on yttrium aluminum garnet. A DSC analysis of the obtained charge material with 0.5 μm spherical particles revealed their glassy state at temperatures
of 450–475°C. The presence of glass in particles of such a small size allows the use of the so-called cluster approximation in a quantum-chemical study of the geometric and electronic structure of glasses by the DFT/UB3LYP/LanL2DZ method. Calculated IR absorption spectra are compared with the experimental spectra of the obtained dispersed samples.
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Sobre autores
S. Plekhovich
Lobachevsky National Research University of Nizhny Novgorod
Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod, 603950 Russia
A. Plekhovich
Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences
Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod 603950 Russia
A. Kut’in
Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences
Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod 603950 Russia
A. Budruev
Lobachevsky National Research University of Nizhny Novgorod
Autor responsável pela correspondência
Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod, 603950 Russia
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