期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 24, 页码 16575-16584出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp01510g
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资金
- ENRESA [079000189, FIS2013-48087-C2-1-P]
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.
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