|
ИСТИНА |
Войти в систему Регистрация |
Интеллектуальная Система Тематического Исследования НАукометрических данных |
||
Neutral and charged thorium impurity in solid argonстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 27 октября 2021 г.
- Авторы: Nikolaev A.V., Tkalya E.V.
- Журнал: Physical Review A - Atomic, Molecular, and Optical Physics
- Том: 104
- Номер: 3
- Год издания: 2021
- Издательство: American Physical Society
- Местоположение издательства: United States
- Номер статьи: 032819
- DOI: 10.1103/physreva.104.032819
- Аннотация: We study the neutral and positively charged thorium impurity (Th(n+), n=0, 1, 2, 3, 4) in solid argon by exploring the nature of chemical bonding in the ThAr diatomic molecule and in clusters ThAr4, ThAr12, Th(n+)Ar18 at the Hartree-Fock level with the second order perturbation (MP2) correction accounting for the Van der Waals forces. The chemical bonding is formed from the valence states of thorium and polarized states of argon in the clusters with Th(n+) (n=0, 1, 2, 3) and solely from polarized states in the clusters with Th(4+). In all cases with two or more valence electrons of Th the ground state, influenced by the first Hund rule for the thorium impurity, is the high spin state. Allowing for the cubic to orthorhombic (Dh) symmetry lowering in Th(n+)Ar18we find that the averaged Th-Ar bond length decreases whereas the binding energy increases with n, accounted for by the weakening of the Th-Ar repulsion and the strengthening of polarization. For Th(4+)Ar18 two conformations (cubic and orthorhombic) are found. We conclude that with the Th-Ar bond lengths lying very close to the Ar-Ar bond lengths in fcc lattice, the solid argon is a material well suited for accommodation of thorium impurities.
- Добавил в систему: Николаев Александр Васильевич