scholarly journals Valence electronic state density in thorium dioxide

2008 ◽  
Vol 23 (2) ◽  
pp. 34-42 ◽  
Author(s):  
Anton Teterin ◽  
Mikhail Ryzhkov ◽  
Yury Teterin ◽  
Labud Vukcevic ◽  
Vladimir Terekhov ◽  
...  
Keyword(s):  
Electronic State ◽  
State Density ◽  
Molecular Orbitals ◽  
Photoelectron Spectra ◽  
Spectral Structure ◽  
Discrete Variation ◽  
Thorium Dioxide ◽  
X Ray ◽  
Electronic State Density ◽  
First Time

This work analyses the fine low energy (0-40 eV) X-ray photoelectron spectra of ThO2, taking into account relativistic X?-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.

scholarly journals X-ray spectroscopy study of ThO2 and ThF4

2010 ◽  
Vol 25 (1) ◽  
pp. 8-12
Author(s):  
Anton Teterin ◽  
Mikhail Ryzhkov ◽  
Yury Teterin ◽  
Ernst Kurmaev ◽  
Konstantin Maslakov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Density Distribution ◽  
Electronic State ◽  
Electronic States ◽  
State Density ◽  
Molecular Orbitals ◽  
Spectral Structure ◽  
X Ray ◽  
Electronic State Density

The structure of the X-ray photoelectron, X-ray O(F)Ka-emission spectra from ThO2 and ThF4 as well as the Auger OKLL spectra from ThO2 was studied. The spectral structure was analyzed by using fully relativistic cluster discrete variational calculations of the electronic structure of the ThO8 D4h) and ThF8 (C2) clusters reflecting thorium close environment in solid ThO2 and ThF4. As a result it was theoretically found and experimentally confirmed that during the chemical bond formation the filled O(F)2p electronic states are distributed mainly in the binding energy range of the outer valence molecular orbitals from 0-13 eV, while the filled O(F)2s electronic states - in the binding energy range of the inner valence molecular orbitals from 13-35 eV. It was shown that the Auger OKLL spectral structure from ThO2 characterizes not only the O2p electronic state density distribution, but also the O2s electronic state density distribution. It agrees with the suggestion that O2s electrons participate in formation of the inner valence molecular orbitals, in the binding energy range of 13-35 eV. The relative Auger OKL2-3L2-3 peak intensity was shown to reflect quantitatively the O2p electronic state density of the oxygen ion in ThO2.

scholarly journals X-ray photoelectron spectra structure and chemical bonding in AmO2

2015 ◽  
Vol 30 (2) ◽  
pp. 83-98 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Molecular Orbitals ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Spectral Structure ◽  
Discrete Variation ◽  
X Ray

Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2) valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV), as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h) cluster reflecting Am close environment in AmO2 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 effects of formation of the outer (0-~15 eV binding energy) and the inner (~15 eV-~35 eV binding energy) valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands). The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

scholarly journals Valence XPS structure and chemical bond in Cs2UO2Cl4

2016 ◽  
Vol 31 (1) ◽  
pp. 37-50 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Molecular Orbitals ◽  
Photoelectron Spectra ◽  
Spectral Structure ◽  
Many Body ◽  
Discrete Variation ◽  
X Ray ◽  
Calculation Results

Quantitative analysis was done of the valence electrons X-ray photoelectron spectra structure in the binding energy (BE) range of 0 eV to ~35 eV for crystalline dicaesium tetrachloro-dioxouranium (VI) (Cs2UO2Cl4). This compound contains the uranyl group UO2. The BE and structure of the core electronic shells (~35 eV-1250 eV), as well as the relativistic discrete variation calculation results for the UO2Cl4(D4h) cluster reflecting U close environment in Cs2UO2Cl4 were taken into account. The experimental data show that many-body effects due to the presence of cesium and chlorine contribute to the outer valence (0-~15 eV BE) spectral structure much less than to the inner valence (~15 eV-~35 eV BE) one. The filled U5f electronic states were theoretically calculated and experimentally confirmed to be present in the valence band of Cs2UO2Cl4. It corroborates the suggestion on the direct participation of the U5f electrons in the chemical bond. Electrons of the U6p atomic orbitals participate in formation of both the inner (IVMO) and the outer (OVMO) valence molecular orbitals (bands). The filled U6p and the O2s, Cl3s electronic shells were found to make the largest contributions to the IVMO formation. The molecular orbitals composition and the sequence order in the binding energy range 0 eV-~35 eV in the UO2Cl4 cluster were established. The experimental and theoretical data allowed a quantitative molecular orbitals scheme for the UO2Cl4 cluster in the BE range 0-~35 eV, which is fundamental for both understanding the chemical bond nature in Cs2UO2Cl4 and the interpretation of other X-ray spectra of Cs2UO2Cl4. The contributions to the chemical binding for the UO2Cl4 cluster were evaluated to be: the OVMO contribution - 76%, and the IVMO contribution - 24 %.

scholarly journals Electronic structure and chemical bond nature in Cs2PuO2Cl4

2015 ◽  
Vol 30 (2) ◽  
pp. 99-112 ◽  
Author(s):  
Yury Teterin ◽  
Konstantin Maslakov ◽  
Mikhail Ryzhkov ◽  
Anton Teterin ◽  
Kirill Ivanov ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Range ◽  
Chemical Bond ◽  
Theoretical Data ◽  
Molecular Orbitals ◽  
Binding Energies ◽  
Spectral Structure ◽  
Discrete Variation ◽  
X Ray ◽  
Outer Valence

X-ray photoelectron spectral analysis of dicaesiumtetrachlorodioxoplutonate (Cs2PuO2Cl4) single crystal was done in the binding energy range 0-~35 eV on the basis of binding energies and structure of the core electronic shells (~35 eV-1250 eV), as well as the relativistic discrete variation calculation results for the PuO2Cl4 (D4h). This cluster reflects Pu close environment in Cs2PuO2Cl4 containing the plutonyl group PuO2. The many-body effects due to the presence of cesium and chlorine were shown to contribute to the outer valence (0-~15 eV binding energy) spectral structure much less than to the inner valence (~15 eV- ~35 eV binding energy) one. The filled Pu 5f electronic states were theoretically calculated and experimentally con- firmed to present in the valence band of Cs2PuO2Cl4. It corroborates the suggestion on the direct participation of the Pu 5f electrons in the chemical bond. The Pu 6p atomic orbitals were shown to participate in formation of both the inner and the outer valence molecular orbitals (bands), while the filled Pu 6p and O 2s, Cl 3s electronic shells were found to take the largest part in formation of the inner valence molecular orbitals. The composition of molecular orbitals and the sequence order in the binding energy range 0-~35 eV in Cs2PuO2Cl4 were established. The quantitative scheme of molecular orbitals for Cs2PuO2Cl4 in the binding energy range 0-~15 eV was built on the basis of the experimental and theoretical data. It is fundamental for both understanding the chemical bond nature in Cs2PuO2Cl4 and the interpretation of other X-ray spectra of Cs2PuO2Cl4. The contributions to the chemical binding for the PuO2Cl4 cluster were evaluated to be: the contribution of the outer valence molecular orbitals -66 %, the contribution of the inner valence molecular orbitals -34 %.

scholarly journals X-ray spectral studies of the electronic structure of uranyl fluorite UO2F2

2004 ◽  
Vol 19 (2) ◽  
pp. 15-23 ◽  
Author(s):  
Igor Utkin ◽  
Yury Teterin ◽  
Vladimir Terenov ◽  
Mikhail Ryznkov ◽  
Anton Teterin ◽  
...  
Keyword(s):  
Binding Energy ◽  
Axial Direction ◽  
Molecular Orbitals ◽  
Spectral Studies ◽  
Spectral Structure ◽  
Discrete Variation ◽  
Uranyl Compounds ◽  
X Ray ◽  
Chemical Bond Formation ◽  
Outer Valence

This work interpreted the fine X-ray photoelectron spectral structure of the low binding energy electrons (0-40 eV) and X-ray O4,5(U) emission spectral structure from UO2F2 taking into account the relativistic X? discrete variation (RX?-DV) calculation for the [(UO2)F6]4?(D6h) cluster reflecting an uranium close environment in UO2F2. The U5f electrons were shown to participate directly in the chemical bond formation. The U6p electrons were shown to participate not only information of the inner valence molecular orbitals, but also information of the outer valence molecular orbitals. The inner valence molecular orbitals sequence order in the binding energy range 12-40 eV was established. It is important for development of the technique of interatomic distance determination in the axial direction and equatorial plane of uranyl compounds on the X-ray photoelectron spectral basis.

Exploiting XPS for the identification of sulfides and polysulfides

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 75953-75963 ◽  
Author(s):  
Marzia Fantauzzi ◽  
Bernhard Elsener ◽  
Davide Atzei ◽  
Americo Rigoldi ◽  
Antonella Rossi
Keyword(s):  
Curve Fitting ◽  
Photoelectron Spectra ◽  
X Ray ◽  
Auger Spectra ◽  
First Time

The identification of surface sulfide and polysulfide species based on the curve fitting of S2p photoelectron spectra and, for the first time, of X-ray excited S KLL Auger spectra has been performed.

Electronic state density of highly conducting polyacetylene

1991 ◽  
Vol 41 (1-2) ◽  
pp. 117-120 ◽  
Author(s):  
Y. Nogami ◽  
H. Kaneko ◽  
T. Ishiguro ◽  
N. Hosoito ◽  
J. Tsukamoto ◽  
...  
Keyword(s):  
Electronic State ◽  
State Density ◽  
Electronic State Density
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