1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous
Rent:
Rent this article for
USD
10.1063/1.3460813
/content/aip/journal/jcp/133/4/10.1063/1.3460813
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3460813

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

Probability of finding water molecules in the first and second hydration shells. Upper panel: PP1 results; lower panel: PP2 results.

Image of FIG. 4.
FIG. 4.

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).

Image of FIG. 5.
FIG. 5.

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).

Image of FIG. 6.
FIG. 6.

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.

Image of FIG. 7.
FIG. 7.

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.

Tables

Generic image for table
Table I.

Details on pseudopotentials.

Generic image for table
Table II.

Structural properties: distances are in Å and angles in degrees.

Generic image for table
Table III.

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.

Loading

Article metrics loading...

/content/aip/journal/jcp/133/4/10.1063/1.3460813
2010-07-28
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3460813
10.1063/1.3460813
SEARCH_EXPAND_ITEM