Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions
| Autor: | Eric Simoni, Steven D. Conradson, D. Webster Keogh, Christophe Den Auwer, Clara Fillaux, David Clark, Jose Mustre de Leon, Phillip D. Palmer, Dominique Guilaumont, Janeth M. Lozano |
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| Přispěvatelé: | Institut de Physique Nucléaire d'Orsay (IPNO), Université Paris-Sud - Paris 11 (UP11)-Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2009 |
| Předmět: |
Chemistry
Neptunium Analytical chemistry General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Actinide 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences XANES Spectral line 0104 chemical sciences Density of states Molecular orbital [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Physical and Theoretical Chemistry Absorption (chemistry) 0210 nano-technology Spectroscopy |
| Zdroj: | Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11, pp.10396-10402. ⟨10.1039/b911731h⟩ |
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/b911731h⟩ |
| Popis: | Experimental L(III) X-ray absorption near edge structure (XANES) spectra of the distorted octahedral neptunium oxo ions NpO(2)(OH)(4)(2-), NpO(4)(OH)(2)(3-), and NpO(6)(6-) are interpreted using relativistic full multiple scattering calculations of the X-ray absorption process. In this series of compounds, the neptunium cation exhibits two different oxidation states, VI and VII, with coordination spheres from di- to tetra oxo for the first two compounds. The comparison between calculated XANES spectra using the feff code and experimental ones shows that the main features in the spectra are determined by the local coordination around the actinide metal center. Furthermore, the projected density of electronic states (DOS) calculated from the XANES simulations using the feff code are compared to calculations using ADF code. They are both discussed in terms of molecular orbitals and qualitative evolution of bonding within this series of compounds. |
| Databáze: | OpenAIRE |
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