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

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. [ABSTRACT FROM AUTHOR]