Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study

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 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.