Snapshot from CPMD simulation of in bulk water. First hydration shell water molecules are shown in ball-and-stick and outer sphere molecules in lines.
La–O (upper panel) and La–H (lower panel) radial distribution functions obtained from PP1 (solid line) and PP2 (dashed line) at 300 K. In the dotted lines, we show experimental data from Ref. 71. Also, coordination numbers are shown.
Probability of finding water molecules in the first and second hydration shells. Upper panel: PP1 results; lower panel: PP2 results.
Angular distribution functions (ADFs) obtained from PP1 (solid lines) and PP2 (dashed lines) simulations. (a) O–La–O, (b) angle (as defined in the inset figure), and (c) tilt angle (as defined in the inset).
Dipole distribution function on bulk water molecules (solid line), first hydration shell water molecules (dashed line), and La (dot-dashed line). In the inset, we show La dipoles obtained with PP1 (dot-dashed line) and PP2 (solid line).
Density of states (DOS) and projected DOS on the Lanthanum pseudoatomic orbitals. The zero corresponds to the Fermi level. (a) PP1 simulations. (b) PP2 simulations.
Snapshots of Kohn–Sham orbitals. (a) and (b) are -like orbitals at and , respectively. The light isocontours correspond to 95% of the orbital probability, and the darker isocontours correspond to 90% of the orbital probability. (c) is a -like orbital , where the light isocontours correspond to 90% of the orbital probability total charge and the darker isocontours correspond to 50% of the orbital probability.
Details on pseudopotentials.
Structural properties: distances are in Å and angles in degrees.
Irreducible decomposition of the orbitals according to the symmetry. For each conjugacy class , the image of the orbitals by the representant of that class is exhibited.
Article metrics loading...
Full text loading...