Quantum-Chemical Modeling of the First Coordination Sphere of the Metal Cation in Monazite
- 作者: Makarova M.1, Semenov S.1, Bedrina M.2, Titov A.1
-
隶属关系:
- Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
- St. Petersburg State University
- 期: 卷 89, 编号 1 (2019)
- 页面: 165-168
- 栏目: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/222731
- DOI: https://doi.org/10.1134/S1070363219010316
- ID: 222731
如何引用文章
详细
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.
作者简介
M. Makarova
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
编辑信件的主要联系方式.
Email: mcmury@yandex.ru
俄罗斯联邦, Gatchina, 188300
S. Semenov
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Email: mcmury@yandex.ru
俄罗斯联邦, Gatchina, 188300
M. Bedrina
St. Petersburg State University
Email: mcmury@yandex.ru
俄罗斯联邦, St. Petersburg
A. Titov
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Email: mcmury@yandex.ru
俄罗斯联邦, Gatchina, 188300
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