Email this article Quantum-Chemical Modeling of the First Coordination Sphere of the Metal Cation in Monazite
- Authors: Makarova M.V.1, Semenov S.G.1, Bedrina M.E.2, Titov A.V.1
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Affiliations:
- Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
- St. Petersburg State University
- Issue: Vol 89, No 1 (2019)
- Pages: 165-168
- Section: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/222731
- DOI: https://doi.org/10.1134/S1070363219010316
- ID: 222731
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Abstract
A model of minimum size clusters in orthophosphates has been suggested. In the case of monazite, the cluster includes a cerium(III) cation with nine oxygen atoms of the first coordination sphere, from seven neighboring phosphate anions. Its charge consists of the cation charge QM and the charges of the oxygen atoms QO =–1 a. u. The results of quantum-chemical simulation assume the possibility of the Ce(III) cation substitution with the Th(III), Th(IV) and U(IV) actinide cations. Substitution with thorium is favorable over that with uranium.
About the authors
M. V. Makarova
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Author for correspondence.
Email: mcmury@yandex.ru
Russian Federation, Gatchina, 188300
S. G. Semenov
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Email: mcmury@yandex.ru
Russian Federation, Gatchina, 188300
M. E. Bedrina
St. Petersburg State University
Email: mcmury@yandex.ru
Russian Federation, St. Petersburg
A. V. Titov
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Email: mcmury@yandex.ru
Russian Federation, Gatchina, 188300
