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

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1. Title Title of document Quantum-Chemical Study of Synthesized Ultrafine Bi2O3–B2O3–BaO Glasses
2. Creator Author's name, affiliation, country S. D. Plekhovich; Lobachevsky National Research University of Nizhny Novgorod
2. Creator Author's name, affiliation, country A. D. Plekhovich; Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences
2. Creator Author's name, affiliation, country A. M. Kut’in; Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences
2. Creator Author's name, affiliation, country A. V. Budruev; Lobachevsky National Research University of Nizhny Novgorod
3. Subject Discipline(s)
3. Subject Keyword(s) bismuth barium borate glass; structural units; IR spectrum
4. Description 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.
5. Publisher Organizing agency, location The Russian Academy of Sciences
6. Contributor Sponsor(s)
7. Date (DD-MM-YYYY) 01.09.2023
8. Type Status & genre Peer-reviewed Article
8. Type Type Unknown
9. Format File format
10. Identifier Uniform Resource Identifier https://medjrf.com/0023-1193/article/view/661483
10. Identifier Digital Object Identifier (DOI) 10.31857/S0023119323050108
10. Identifier eLIBRARY Document Number (EDN) MZDJPU
11. Source Title; vol., no. (year) Himiâ vysokih ènergij; Vol 57, No 5 (2023)
12. Language English=en
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14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
15. Rights Copyright and permissions Copyright (c) 2023 С.Д. Плехович, А.Д. Плехович, А.М. Кутьин, А.В. Будруев