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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.

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Funding

This work was supported by the Russian Science Foundation, project no. 20-73-10110.

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Authors and Affiliations

  1. Lobachevsky National Research University of Nizhny Novgorod, 603950, Nizhny Novgorod, Russia

    S. D. Plekhovich & A. V. Budruev

  2. Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences, 603950, Nizhny Novgorod, Russia

    A. D. Plekhovich & A. M. Kut’in

Authors
  1. S. D. Plekhovich
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  2. A. D. Plekhovich
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  3. A. M. Kut’in
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  4. A. V. Budruev
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Correspondence to A. D. Plekhovich.

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Translated by S. Zatonsky

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Plekhovich, S.D., Plekhovich, A.D., Kut’in, A.M. et al. Quantum-Chemical Study of Synthesized Ultrafine Bi2O3–B2O3–BaO Glasses. High Energy Chem 57, 444–450 (2023). https://doi.org/10.1134/S0018143923050107

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  • DOI: https://doi.org/10.1134/S0018143923050107

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