title: Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)₂.
abstract: The structure of dehydrated schoepite, α-UO2(OH)2, was investigated using computational approaches that go beyond standard density functional theory and include van der Waals dispersion corrections (DFT-D). Thermal properties of α-UO2(OH)2, were also obtained from phonon frequencies calculated with density functional perturbation theory (DFPT) including van der Waals dispersion corrections. While the isobaric heat capacity computed from first-principles reproduces available calorimetric data to within 5% up to 500 K, some entropy estimates based on calorimetric measurements for UO3·0.85H2O were found to overestimate by up to 23% the values computed in this study.
authors.affiliation: Sandia National Laboratories, Albuquerque, NM 87185, USA. pfweck@sandia.gov.
authors.forename: Philippe F
authors.initials: PF
authors.lastname: Weck
authors.forename: Eunja
authors.initials: E
authors.lastname: Kim