RxFFPaper.pdf (11.82 MB)
Download file

Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO

Download (11.82 MB)
journal contribution
posted on 30.11.2015, 12:17 by Adam Lloyd, D. Cornil, Adri van Duin, Diana van Duin, Roger SmithRoger Smith, Steven KennySteven Kenny, J. Cornil, D. Beljonne
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.

Funding

The research at Loughborough was supported by EPSRC, AGC Glass Europe and the Loughborough HPC unit.

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Surface Science

Citation

LLOYD, A. ...et al., 2016. Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO. Surface Science, 645, pp.67–73.

Publisher

© Elsevier

Version

AM (Accepted Manuscript)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Publication date

2015-11-27

Notes

This paper was accepted for publication in the journal Surface Science and the definitive published version is available at http://dx.doi.org/10.1016/j.susc.2015.11.009.

ISSN

0039-6028

Language

en