Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study. Issue 24 (7th June 2016)

• Record Type: Journal Article
• Authors: Bonales, L. J.; Colmenero, F.; Cobos, J.; Timón, V.
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 24(2016)
• Page Start: 16575
• Page End: 16584
• Publication Date: 2016-06-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp01510g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Study of a natural rutherfordine mineral by means of Raman spectroscopy and DFT calculations. Abstract : 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 Imm 2) 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.