Physical Review B, volume 87, issue 24, publication number 245108

Electronic structure and chemical bonding in PuO2

Publication typeJournal Article
Publication date2013-06-12
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor3.7
ISSN24699950, 24699969, 10980121, 1550235X
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Abstract
Quantitative analysis of the x-ray photoelectron spectra structure in the binding energy (BE) range of 0 eV– ∼35 eV for plutonium dioxide (PuO2) valence electrons was done. The BEs and structure of the core electronic shells (35 eV–1250 eV BE), as well as the relativistic discrete variation calculation results for the finite fragments of the PuO2 lattice and the data of other authors, were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the outer (0 eV–∼15 eV) and the inner (∼15 eV–∼35 eV) valence molecular orbitals (OVMO and IVMO, respectively). The filled Pu 5f electronic states were shown to form in the PuO2 valence band. The Pu 6p electrons participate in the formation of both the IVMO and the OVMO (bands). The filled Pu 6p3/2 and the O 2s electronic shells were found to take maximum part in the IVMO formation. The MO composition and the sequence order in the BE range of 0 eV–∼35 eV in PuO2 were established. The experimental and theoretical data allowed a quantitative MO scheme for PuO2, which is fundamental for understanding both the chemical bond nature in plutonium dioxide and the interpretation of other x-ray spectra of PuO2.

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Teterin Y. et al. Electronic structure and chemical bonding in PuO2 // Physical Review B. 2013. Vol. 87. No. 24. 245108
GOST all authors (up to 50) Copy
Teterin Y., Maslakov K. I., Maslakov K., Teterin A., Ivanov K., Ryzhkov M., Ryzhkov M., Petrov V. G., Enina D. A., Kalmykov S. N., Kalmykov S. N. Electronic structure and chemical bonding in PuO2 // Physical Review B. 2013. Vol. 87. No. 24. 245108
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TY - JOUR
DO - 10.1103/PhysRevB.87.245108
UR - https://doi.org/10.1103%2FPhysRevB.87.245108
TI - Electronic structure and chemical bonding in PuO2
T2 - Physical Review B
AU - Teterin, Yu.A.
AU - Maslakov, K I
AU - Teterin, A.Yu.
AU - Ivanov, K.E.
AU - Ryzhkov, M.V.
AU - Petrov, V. G.
AU - Enina, D. A.
AU - Kalmykov, St N
AU - Maslakov, Konstantin
AU - Ryzhkov, Mikhail
AU - Kalmykov, Stepan N.
PY - 2013
DA - 2013/06/12 00:00:00
PB - American Physical Society (APS)
IS - 24
VL - 87
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
BibTex
Cite this
BibTex Copy
@article{2013_Teterin
author = {Yu.A. Teterin and K I Maslakov and A.Yu. Teterin and K.E. Ivanov and M.V. Ryzhkov and V. G. Petrov and D. A. Enina and St N Kalmykov and Konstantin Maslakov and Mikhail Ryzhkov and Stepan N. Kalmykov},
title = {Electronic structure and chemical bonding in PuO2},
journal = {Physical Review B},
year = {2013},
volume = {87},
publisher = {American Physical Society (APS)},
month = {jun},
url = {https://doi.org/10.1103%2FPhysRevB.87.245108},
number = {24},
doi = {10.1103/PhysRevB.87.245108}
}
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