Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO
Adam Lloyd
D. Cornil
Adri van Duin
Diana van Duin
Roger Smith
Steven Kenny
J. Cornil
D. Beljonne
2134/19681
https://repository.lboro.ac.uk/articles/journal_contribution/Development_of_a_ReaxFF_potential_for_Ag_Zn_O_and_application_to_Ag_deposition_on_ZnO/9234722
A new empirical potential has been derived to model an Ag–Zn–O system. Additional parameters have been included into the reactive force field (ReaxFF) parameter set established for ZnO to describe the interaction between Ag and ZnO for use in molecular dynamics (MD) simulations. The reactive force field parameters have been fitted to density functional theory (DFT) calculations performed on both bulk crystal and surface structures. ReaxFF accurately reproduces the equations of state determined for silver, silver zinc alloy and silver oxide crystals via DFT. It also compares well to DFT binding energies and works of separation for Ag on a ZnO surface. The potential was then used to model single point Ag deposition on polar (000View the MathML source1¯) and non-polar (10View the MathML source1¯0) orientations of a ZnO wurtzite substrate, at different energies. Simulation results then predict that maximum Ag adsorption on a ZnO surface requires deposition energies of ≤ 10 eV.
2015-11-30 12:17:26
Density-functional calculations
Silver–zinc oxide interface
Reactive force field model
Surface adsorption energies
Ag deposition on ZnO
Molecular dynamics
Quantum Mechanics
Mathematical Sciences not elsewhere classified
Condensed Matter Physics