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|Title: ||Development of a ReaxFF potential for Ag/Zn/O and application to Ag deposition on ZnO|
|Authors: ||Lloyd, Adam|
van Duin, A.C.T.
van Duin, D.
Kenny, Steven D.
|Keywords: ||Density-functional calculations|
Silver–zinc oxide interface
Reactive force field model
Surface adsorption energies
Ag deposition on ZnO
|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 is in closed access until 27th Nov 2016.|
|Sponsor: ||The research at Loughborough was supported by
EPSRC, AGC Glass Europe and the Loughborough HPC unit.|
|Version: ||Accepted for publication|
|Publisher Link: ||http://dx.doi.org/10.1016/j.susc.2015.11.009|
|Appears in Collections:||Closed Access (Materials)|
Closed Access (Maths)
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