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

SURFACE SCIENCE

卷:645

Article

Lloyd, A.¹  Cornil, D.²  van Duin, A. C. T.³  van Duin, D.³  Smith, R.¹  Kenny, S. D.¹  Cornil, J.²  Beljonne, D.² 

[1] Loughborough Univ Technol, Loughborough LE11 3TT, Leics, England

[2] Univ Mons, Lab Chem Novel Mat, B-7000 Mons, Belgium

[3] RxFF Consulting LLC, State Coll, PA 16801 USA

关键词: Density-functional calculations;    Silver-zinc oxide interface;    Reactive force field model;    Surface adsorption energies;    Ag deposition on ZnO;    Molecular dynamics;   

DOI  :  10.1016/j.susc.2015.11.009

来源: Elsevier

【 摘 要 】

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 (000 (1) over bar) and non polar (10 (1) over bar0) 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. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

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