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.
Modeling the sorption dynamics of NaH using a reactive force field
Rent:
Rent this article for
USD
10.1063/1.2908737
/content/aip/journal/jcp/128/16/10.1063/1.2908737
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2908737

Figures

Image of FIG. 1.
FIG. 1.

Bond dissociation curves of small clusters of NaH as calculated by DFT and ReaxFF. The energies were computed with reference to the equilibrium bond length’s energy. In the case of DFT, the equilibrium energy of the singlet state was used as a reference.

Image of FIG. 2.
FIG. 2.

Binding energies of dissociated on high symmetry sites on Na (100) surface.

Image of FIG. 3.
FIG. 3.

Equations of state for two phases(NaCl-type and CsCl-type) of NaH as computed from DFT and ReaxFF.

Image of FIG. 4.
FIG. 4.

(a) Equations of state (compression and expansion) for three crystal structures (Al5, bcc, and fcc) of Na phases as computed by DFT and ReaxFF. (b) Equation of state of the bcc phase including volume expansions to the dissociation limit. In both cases, the energies are calculated with respect to the equilibrium energy of the bcc phase.

Image of FIG. 5.
FIG. 5.

Geometries of the annealed structures of , , and . The big balls represent sodium atoms.

Image of FIG. 6.
FIG. 6.

(a) Abstraction energy, . (b) Desorption energy, , as a function of number of molecules abstracted from the system.

Image of FIG. 7.
FIG. 7.

Histograms showing the charge distribution during abstraction of molecular from cluster.

Image of FIG. 8.
FIG. 8.

Abstraction energy for all hydrogen atoms from different NaH clusters.

Image of FIG. 9.
FIG. 9.

Conformational potential energy landcape during heating of cluster from .

Image of FIG. 10.
FIG. 10.

Mean square displacement for different temperatures for hydrogen. The simulation time corresponds to , with a time step of .

Image of FIG. 11.
FIG. 11.

(a) The temperature dependence of diffusion constant and (b) the dependence of .

Tables

Generic image for table
Table I.

Bond energy and bond order parameters. is in kcal/mol.

Generic image for table
Table II.

Atom parameters.

Generic image for table
Table III.

Coulomb parameters.

Generic image for table
Table IV.

Valence angle parameters.

Generic image for table
Table V.

Heat of formation, (in kcal/mol-NaH) of small NaH clusters used in the training set.

Generic image for table
Table VI.

DFT and ReaxFF bond distances and bond angles of small NaH clusters. ReaxFF values are bracketed in bold while the values in square brackets are from Ref. 21, which were computed at the MP2/6–311++G** level of theory.

Generic image for table
Table VII.

Equilibrium lattice constant (Å), bulk modulus (GPa) and the pressure derivative of the bulk modulus for NaH on NaCl-type phase calculated using DFT and ReaxFF. Experimental values and theoretical calculations from other workers are also shown.

Loading

Article metrics loading...

/content/aip/journal/jcp/128/16/10.1063/1.2908737
2008-04-28
2014-04-23
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modeling the sorption dynamics of NaH using a reactive force field
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/16/10.1063/1.2908737
10.1063/1.2908737
SEARCH_EXPAND_ITEM