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

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journal contribution
posted on 2015-11-30, 12:17 authored by Adam Lloyd, D. Cornil, Adri van Duin, Diana van Duin, Roger 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.


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



  • Science


  • Mathematical Sciences

Published in

Surface Science


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.


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  • AM (Accepted Manuscript)

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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/

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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.




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