Publication:
Neutral and charged thorium impurity in solid argon

Дата
2021
Авторы
Nikolaev, A. V.
Tkalya, E. V.
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Научные группы
Организационные подразделения
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Институт лазерных и плазменных технологий
Стратегическая цель Института ЛаПлаз – стать ведущей научной школой и ядром развития инноваций по лазерным, плазменным, радиационным и ускорительным технологиям, с уникальными образовательными программами, востребованными на российском и мировом рынке образовательных услуг.
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Аннотация
©2021 American Physical SocietyWe study the neutral and positively charged thorium impurity (, 1, 2, 3, 4) in solid argon by exploring the nature of chemical bonding in the ThAr diatomic molecule and in clusters 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 (, 1, 2, 3) and solely from polarized states in the clusters with . 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 () symmetry lowering in , we find that the averaged Th-Ar bond length decreases whereas the binding energy increases with , accounted for by the weakening of the Th-Ar repulsion and the strengthening of polarization. For , 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 a fcc lattice, the solid argon is a material that is well suited for the accommodation of thorium impurities.
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Цитирование
Nikolaev, A. V. Neutral and charged thorium impurity in solid argon / Nikolaev, A.V., Tkalya, E.V. // Physical Review A. - 2021. - 104. - № 3. - 10.1103/PhysRevA.104.032819
URI
https://www.doi.org/10.1103/PhysRevA.104.032819
 https://www.scopus.com/record/display.uri?eid=2-s2.0-85115891789&origin=resultslist
 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000702746500004
 https://openrepository.mephi.ru/handle/123456789/24749
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