We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Quantum-Chemical Study of Synthesized Ultrafine Bi<sub>2</sub>O<sub>3</sub>–B<sub>2</sub>O<sub>3</sub>–BaO Glasses.
- Authors
Plekhovich, S. D.; Plekhovich, A. D.; Kut'in, A. M.; Budruev, A. V.
- 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.
- Subjects
YTTRIUM aluminum garnet; ELECTRON glasses; BORATE glass; ELECTRONIC structure; ABSORPTION spectra; SOL-gel processes
- Publication
High Energy Chemistry, 2023, Vol 57, Issue 5, p444
- ISSN
0018-1439
- Publication type
Article
- DOI
10.1134/S0018143923050107