Lattice anisotropy, electronic and chemical structures of uranyl carbonate, UO<sub>2</sub>CO<sub>3</sub>, from first principles
Language
en
Article de revue
This item was published in
Chemical Physics. 2010, vol. 372, n° 1-3, p. 46-50
Elsevier
English Abstract
Band theoretical results are presented on UO<sub>2</sub>CO<sub>3</sub>, based on computations within the density functional theory. The equation of state is obtained with equilibrium lattice properties in agreement with ...Read more >
Band theoretical results are presented on UO<sub>2</sub>CO<sub>3</sub>, based on computations within the density functional theory. The equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 176 GPa. A higher value for anisotropic compression along the linear uranyl characterizes its incompressibility. The electronic band structure shows a semiconducting behavior (2 eV band gap) with little band dispersion. From chemical bonding plots and electron localization function mapping, oxygen atoms are found to preferentially bind with uranium for one sublattice and to carbon forming the carbonate ions for the two others. This further illustrates the ionic-like (UO<sub>2</sub>)<sup>2+</sup>(CO<sub>3</sub>)<sup>2−</sup> chemical picture.Read less <
English Keywords
Uranyl carbonate
Rutherfordine
DFT
VASP
ASW
ELF
COOP
Origin
Hal imported