Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study.
A rutherfordine mineral was studied by means of Raman spectroscopy combined with first principle calculations based on the density functional theory (DFT) method. The pseudopotential of a uranium atom was generated and its performance was evaluated for a series of uranium-containing minerals. The structure of rutherfordine was determined for two symmetries (Pmmn and Imm2) and the resulting lattice parameters, bond lengths, bond angles, and X-ray powder diffractogram were found to be in very good agreement with experimental values. The Raman spectrum was experimentally determined in the range 0-1700 cm(-1) and calculated using density functional perturbation theory. The non-scaled theoretical wavenumbers also agreed with the experimental values, and therefore a detailed interpretation of the theoretical spectra allowed us to assign the Raman bands found in the experimental spectrum.
Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT), Avda/Complutense, 40, 28040 Madrid, Spain. laura.jimenez@ciemat.es.
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Bonales
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Colmenero
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Cobos
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Timón