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

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Abstract

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.

About the authors

S. D. Plekhovich

Lobachevsky National Research University of Nizhny Novgorod

Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod, 603950 Russia

A. D. Plekhovich

Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences

Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod 603950 Russia

A. M. Kut’in

Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences

Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod 603950 Russia

A. V. Budruev

Lobachevsky National Research University of Nizhny Novgorod

Author for correspondence.
Email: plekhovich@ihps-nnov.ru
Nizhny Novgorod, 603950 Russia

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Copyright (c) 2023 С.Д. Плехович, А.Д. Плехович, А.М. Кутьин, А.В. Будруев