Abstract
The electronic structure and complexation in sodium borate network of the 80%B2O3–20%Na2O melt doped by 1% of Nd atoms at T = 1273 K was studied by quantum molecular dynamics using the SIESTA package. The obtained density of states allowed explaining some electronic transitions established previously in experimental studies of spectral characteristics of the xNa2O-(100-x)B2O3 system doped by Nd. The calculated atomic radial distribution functions show characteristic distances which are in a good agreement with those predicted earlier for the systems containing boron and oxygen complexes.
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Acknowledgments
The authors thank A.A. Khokhryakov, a Leading Researcher of the Institute of Metallurgy UB RAN, for the problem statement and fruitful discussions.
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The work was performed as part of the State Contract for the Institute of Metallurgy UB RAN.
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Russian Text © The Author(s), 2020, published in Zhurnal Strukturnoi Khimii, 2020, Vol. 61, No. 5, pp. 722–728.
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Yuryev, A.A., Samoylova, M.A. Calculations of Sodium Borate Systems Na2O-B2O3 Using Quantum Molecular Dynamics. J Struct Chem 61, 681–687 (2020). https://doi.org/10.1134/S0022476620050029
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DOI: https://doi.org/10.1134/S0022476620050029