Quantum-Chemical Study of Synthesized Ultrafine Bi2O3–B2O3–BaO Glasses

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Дәйексөз келтіру

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Аннотация

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.

Авторлар туралы

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

Хат алмасуға жауапты Автор.
Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod, 603950 Russia

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© С.Д. Плехович, А.Д. Плехович, А.М. Кутьин, А.В. Будруев, 2023

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