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

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 f...

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Bibliographic Details

Main Authors:	Adam Lloyd, D. Cornil, Adri van Duin, Diana van Duin, Roger Smith, Steven Kenny, J. Cornil, D. Beljonne
Format:	Default Article
Published:	2015
Subjects:	Other mathematical sciences not elsewhere classified Condensed matter physics not elsewhere classified Foundations of quantum mechanics 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
Online Access:	https://hdl.handle.net/2134/19681
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