Email this article Quantum-Chemical Study of Synthesized Ultrafine Bi2O3–B2O3–BaO Glasses
- Authors: Plekhovich S.D.1, Plekhovich A.D.2, Kut’in A.M.2, Budruev A.V.1
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Affiliations:
- Lobachevsky National Research University of Nizhny Novgorod
- Institute of Chemistry of High-Purity Substances, Russian Academy of Sciences
- Issue: Vol 57, No 5 (2023)
- Pages: 404-411
- Section: НАНОДИСПЕРСНЫЕ СИСТЕМЫ И МАТЕРИАЛЫ
- URL: https://journals.rcsi.science/0023-1193/article/view/140016
- DOI: https://doi.org/10.31857/S0023119323050108
- EDN: https://elibrary.ru/MZDJPU
- ID: 140016
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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
References
- Lee Y.I., Lee J.H., Hong S.H., Park Y. // Solid State Ionics, 204. V. 175(1–4) P. 687–690.
- Hasu H., Ito T., Hase H., Matsuoka J., Kamiya K. // J. Non-Cryst. Solids, 1996. V. 204. № 1. P. 78–82.
- Becker P. // Cryst. Res. Technol., 2003. V. 38. № 1. P. 74–82.
- Ehrt D. // Phys. Chem. Glasses, 2006. V. 47. № 6. P. 669–674.
- Motke S.G., Yawale S.P. // Bull. Mater. Sci., 2002. № 25. P. 75–78.
- Hellwig H., Liberity J., Bohaty L. // Solid State Commun., 1999. 109. P. 249.
- Chen C., Wu B., Jiang A., You G. // Scientia B. 1985. 26, P. 235.
- Egorysheva A.V., Skorikov V.M. // Inorg. Mater. 2009. V. 45. № 13. P. 1461.
- Fedorov P.P., Kokh A.E., Kononova N.G. // Russ. Chem. Rev. 2002. V. 714. P. 651.
- Egorysheva A.V., Volodin V.D., Skorikov V.M. // Inorganic Materials. 2008. V. 44. № 11. P. 1261–1265.
- Dubuis S., Messaddeq S.H., Ledemi Y., Côté A., Messaddeq Y. // Optical Materials Express, 2021. V. 11. № 8. P. 2560–2575.
- Egorysheva A.V., Burkov V.I., Kargin Yu.F., Plotnichenko V.G., Koltashev V.V. // Kristallografiya, 2005. V. 50. № 1. P. 165–174.
- Li L., Cheng L. // J. Chem. Phys., 2013. V. 138. 094312.
- Плехович А.Д., Ростокина Е.Е., Комшина М.Е., Балуева К.В., Игнатова К.Ф., Кутьин А.М. // Неорганические материалы. 2022. Т. 58. № 7. С. 763–770.
- Plekhovich A.D., Kut’in A.M., Rostokina E.E., Komshina M.E., Balueva K.V., Ignatova K.F., Shiryaev V.S. // Journal of Non-Crystalline Solids. 2022. V. 588. P. 121629.
- Gaussian R.A., Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A. et al. // Gaussian. Inc., Wallingford CT. 2003.
- Becke A.D. // The Journal of Chemical Physics, 1993. V. 98. P. 5648–5652.
- Lee C., Yang W., Parr R.G. // Physical Review B, 1988. № 37. P. 785–789.
- Miehlich B., Savin A., Stoll H., Preuss H. // Chemical Physics Letters. 1989. V. 157. P. 200–206.
- Srinivasaraghavan R., Chandiramouli R., Jeyaprakash B.G., Seshadri S. // Spectrochim. Acta, Part A. 2013. V. 102. P. 242–249.
- Egorysheva A.V., Skorikov V.M., Volodin V.D., Myslitskii O.E., Kargin Yu.F. // Russian Journal of Inorganic Chemistry. 2006. V. 51. № 12. P. 1956–1960.
- Krogh-Moe J. // J. Non-Cryst. Solids. 1969. V. 1. P. 269–284.
- Feng He, Zijun He, Junlin Xie, Yuhui Li // Am. J. Anal. Chem. 2014. V. 5. P. 1142–1150.
- Marzouk M.A., ElBatal H.A., Ezz ElDin F.M. // Silicon, V. 5. № 4. P. 283–295.
- Marzouk M.A., ElBatal F.H. // Appl. Phys. A. 2014. V. 115. P. 903–912.
- Chen F. // J. Wuhan Univ. Technol.-Mat. Sci. 2009. V. 24. P. 716–720.
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