Structure of the XPS Spectra of a ThO2 Crystal Film

Putkov, A.E.; Maslakov, K.I.; Teterin, A.Y.; Teterin, Y.A.; Ryzhkov, M.V.; Ivanov, K.E.; Kalmykov, S.N.; Petrov, V.G.

Авторы: Putkov A.E., Maslakov K.I., Teterin A.Yu, Teterin Yu A., Ryzhkov M.V., Ivanov K.E., Kalmykov S.N., Petrov V.G.
Журнал: Radiochemistry
Том: 64
Номер: 2
Год издания: 2022
Издательство: Pleiades Publishing, Inc.
Местоположение издательства: New York, USA
Первая страница: 133
Последняя страница: 142
DOI: 10.1134/S1066362222020035
Аннотация: The complex structure of precision X-ray photoelectron spectra (XPS) of valence and core electrons of a ThO2(001) crystal film on Si(100) was obtained and analyzed, and the electronic structure of ThO8, Th13O56, and Th63O216 clusters was calculated. A histogram of the calculated XPS spectrum of electrons of the outer (from 0 to ~15 eV, OVMO) and inner (from ~15 to ~35 eV, IVMO) valence MOs was plotted. The calculated spectrum was in good agreement with the experimental one. Significant overlap of Th 6d atomic orbitals (AO) as well as Th 6p, 5f AO with oxygen orbitals is noted, which brings about the covalent nature of the bond in this dioxide. The contribution of the OVMO and IVMO electrons to the chemical bond was estimated based on the values of the bond populations. It was shown that the IVMO electrons weaken the chemical bond caused by OVMO electrons. It is assumed that the complex structure in the spectra of the Th 5s and Th 5p electrons is largely due to the dynamic effect, which does not allow observing the structure in the spectrum of the Th 5s electrons in ThO2.
Добавил в систему: Маслаков Константин Игоревич

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