Quantum-Chemical Modeling of the First Coordination Sphere of the Metal Cation in Monazite
- Авторлар: Makarova M.1, Semenov S.1, Bedrina M.2, Titov A.1
-
Мекемелер:
- Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
- St. Petersburg State University
- Шығарылым: Том 89, № 1 (2019)
- Беттер: 165-168
- Бөлім: Letters to the Editor
- URL: https://journals.rcsi.science/1070-3632/article/view/222731
- DOI: https://doi.org/10.1134/S1070363219010316
- ID: 222731
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
M. Makarova
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Хат алмасуға жауапты Автор.
Email: mcmury@yandex.ru
Ресей, Gatchina, 188300
S. Semenov
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Email: mcmury@yandex.ru
Ресей, Gatchina, 188300
M. Bedrina
St. Petersburg State University
Email: mcmury@yandex.ru
Ресей, St. Petersburg
A. Titov
Konstantinov Petersburg Institute of Nuclear Physics, National Research Center “Kurchatov Institute,”
Email: mcmury@yandex.ru
Ресей, Gatchina, 188300
![](/img/style/loading.gif)