Calculation of Chemical Shifts of X-Ray-Emission Spectra of Niobium in Niobium(V) Oxides Relative to Metal
- Авторы: Lomachuk Y.V.1, Demidov Y.A.1, Skripnikov L.V.1,2, Zaitsevskii A.V.1,3, Semenov S.G.1, Mosyagin N.S.1, Titov A.V.1
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Учреждения:
- Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”
- St. Petersburg State University
- Moscow State University
- Выпуск: Том 124, № 4 (2018)
- Страницы: 472-477
- Раздел: Spectroscopy of Atoms and Molecules
- URL: https://journal-vniispk.ru/0030-400X/article/view/165669
- DOI: https://doi.org/10.1134/S0030400X18040100
- ID: 165669
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Аннотация
Chemical shifts of the Kα1 and Kβ1 lines of X-ray-emission spectra of niobium in oxides (Nb2O5)n, n = 1–4, relative to metal Nb have been calculated. Stoichiometric clusters (Nb2O5)n the electronic structure of which was calculated using accurate relativistic pseudopotentials and two-component version of the density functional theory are considered as prototypes for modeling different crystal forms of niobium(V) oxide. The chemical shifts were calculated using the method based on using the property of approximate proportionality of valence spinors in the core region of the heavy atom [11]. Corrections to values of chemical shifts have been determined with allowance for deviations from the abovementioned proportionality. Rapid convergence of results with respect to the size of the niobium oxide cluster has been demonstrated.
Об авторах
Yu. Lomachuk
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300
Yu. Demidov
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300
L. Skripnikov
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”; St. Petersburg State University
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300; St. Petersburg, 198904
A. Zaitsevskii
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”; Moscow State University
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300; Moscow, 119991
S. Semenov
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300
N. Mosyagin
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300
A. Titov
Petersburg Nuclear Physics Institute named by B.P. Konstantinov of National Research Centre “Kurchatov Institute,”
Email: info@pleiadesonline.com
Россия, Gatchina, Leningrad oblast, 188300
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