Valence electronic state density in thorium dioxide
This work analyses the fine low energy (0-40 eV) X-ray photoelectron spectra of ThO2, taking into account relativistic Xα-discrete variation electronic structure calculations for the ThO8 (D4h) cluster reflecting thorium's close environment in ThO2. As a result, it was theoretically shown and e...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
VINCA Institute of Nuclear Sciences
2008-01-01
|
| Series: | Nuclear Technology and Radiation Protection |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/1451-3994/2008/1451-39940802034T.pdf |
| _version_ | 1818387693856358400 |
|---|---|
| author | Teterin Anton Yu. Ryzhkov Mikhail V. Teterin Yury A. Vukčević Labud Terekhov Vladimir A. Maslakov Konstantin I. Ivanov Kirill E. |
| author_facet | Teterin Anton Yu. Ryzhkov Mikhail V. Teterin Yury A. Vukčević Labud Terekhov Vladimir A. Maslakov Konstantin I. Ivanov Kirill E. |
| author_sort | Teterin Anton Yu. |
| collection | DOAJ |
| description | This work analyses the fine low energy (0-40 eV) X-ray photoelectron spectra of ThO2, taking into account relativistic Xα-discrete variation electronic structure calculations for the ThO8 (D4h) cluster reflecting thorium's close environment in ThO2. As a result, it was theoretically shown and experimentally confirmed that Th5f electrons in ThO2 can participate directly (~0.6 Th5f electrons) in chemical bond formation.Th6p electrons were shown to be a significant part (~0.44 Th6p electrons) not only of inner valence molecular orbitals, but to play a significant role in outer valence molecular orbitals formation, as well. Inner valence molecular orbitals composition and sequent order were established to belong to the binding energy range of 13 eV to 40 eV. The valence electronic state density in the range of 0-40 eV in ThO2 was also calculated. For the first time, these data allowed an interpretation of the fine X-ray photoelectron spectra (0-40 eV) and high resolution O4,5(Th) X-ray emition spectral structure (~60 - ~85 eV) of ThO2. |
| first_indexed | 2024-12-14T04:14:00Z |
| format | Article |
| id | doaj.art-ff98f84d5a2c4ab589bfe7c5f646772a |
| institution | Directory Open Access Journal |
| issn | 1451-3994 |
| language | English |
| last_indexed | 2024-12-14T04:14:00Z |
| publishDate | 2008-01-01 |
| publisher | VINCA Institute of Nuclear Sciences |
| record_format | Article |
| series | Nuclear Technology and Radiation Protection |
| spelling | doaj.art-ff98f84d5a2c4ab589bfe7c5f646772a2022-12-21T23:17:36ZengVINCA Institute of Nuclear SciencesNuclear Technology and Radiation Protection1451-39942008-01-01232344210.2298/NTRP0802034TValence electronic state density in thorium dioxideTeterin Anton Yu.Ryzhkov Mikhail V.Teterin Yury A.Vukčević LabudTerekhov Vladimir A.Maslakov Konstantin I.Ivanov Kirill E.This work analyses the fine low energy (0-40 eV) X-ray photoelectron spectra of ThO2, taking into account relativistic Xα-discrete variation electronic structure calculations for the ThO8 (D4h) cluster reflecting thorium's close environment in ThO2. As a result, it was theoretically shown and experimentally confirmed that Th5f electrons in ThO2 can participate directly (~0.6 Th5f electrons) in chemical bond formation.Th6p electrons were shown to be a significant part (~0.44 Th6p electrons) not only of inner valence molecular orbitals, but to play a significant role in outer valence molecular orbitals formation, as well. Inner valence molecular orbitals composition and sequent order were established to belong to the binding energy range of 13 eV to 40 eV. The valence electronic state density in the range of 0-40 eV in ThO2 was also calculated. For the first time, these data allowed an interpretation of the fine X-ray photoelectron spectra (0-40 eV) and high resolution O4,5(Th) X-ray emition spectral structure (~60 - ~85 eV) of ThO2.http://www.doiserbia.nb.rs/img/doi/1451-3994/2008/1451-39940802034T.pdfX-ray photoelectron spectrathorium oxideouter and inner valence molecular orbitals |
| spellingShingle | Teterin Anton Yu. Ryzhkov Mikhail V. Teterin Yury A. Vukčević Labud Terekhov Vladimir A. Maslakov Konstantin I. Ivanov Kirill E. Valence electronic state density in thorium dioxide Nuclear Technology and Radiation Protection X-ray photoelectron spectra thorium oxide outer and inner valence molecular orbitals |
| title | Valence electronic state density in thorium dioxide |
| title_full | Valence electronic state density in thorium dioxide |
| title_fullStr | Valence electronic state density in thorium dioxide |
| title_full_unstemmed | Valence electronic state density in thorium dioxide |
| title_short | Valence electronic state density in thorium dioxide |
| title_sort | valence electronic state density in thorium dioxide |
| topic | X-ray photoelectron spectra thorium oxide outer and inner valence molecular orbitals |
| url | http://www.doiserbia.nb.rs/img/doi/1451-3994/2008/1451-39940802034T.pdf |
| work_keys_str_mv | AT teterinantonyu valenceelectronicstatedensityinthoriumdioxide AT ryzhkovmikhailv valenceelectronicstatedensityinthoriumdioxide AT teterinyurya valenceelectronicstatedensityinthoriumdioxide AT vukceviclabud valenceelectronicstatedensityinthoriumdioxide AT terekhovvladimira valenceelectronicstatedensityinthoriumdioxide AT maslakovkonstantini valenceelectronicstatedensityinthoriumdioxide AT ivanovkirille valenceelectronicstatedensityinthoriumdioxide |