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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/19681

Title: Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO
Authors: Lloyd, Adam
Cornil, D.
van Duin, Adri
van Duin, Diana
Smith, Roger
Kenny, Steven D.
Cornil, J.
Beljonne, D.
Keywords: Density-functional calculations
Silver–zinc oxide interface
Reactive force field model
Surface adsorption energies
Ag deposition on ZnO
Molecular dynamics
Issue Date: 2016
Publisher: © Elsevier
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.
Abstract: 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.
Description: 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.
Sponsor: The research at Loughborough was supported by EPSRC, AGC Glass Europe and the Loughborough HPC unit.
Version: Accepted for publication
DOI: 10.1016/j.susc.2015.11.009
URI: https://dspace.lboro.ac.uk/2134/19681
Publisher Link: http://dx.doi.org/10.1016/j.susc.2015.11.009
ISSN: 0039-6028
Appears in Collections:Published Articles (Maths)
Published Articles (Materials)

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