A reactive force field (ReaxFF) for zinc oxide

David Raymand, Adri C.T. van Duin, Micael Baudin, Kersti Hermansson

Research output: Contribution to journalArticle

99 Scopus citations

Abstract

We have developed a reactive force field (FF) within the ReaxFF framework, for use in molecular dynamics (MD) simulations to investigate structures and reaction dynamics for ZnO catalysts. The force field parameters were fitted to a training set of data points (energies, geometries, charges) derived from quantum-mechanical (QM) calculations. The data points were chosen to give adequate descriptions of (the equations of state for) a number of zinc metal and zinc oxide phases, a number of low-index ZnO surfaces and gas-phase zinc hydroxide clusters. Special emphasis was put on obtaining a good surface description. We have applied the force field to the calculation of atomic vibrational mean square amplitudes for bulk wurtzite-ZnO at 20 K, 300 K and 600 K and we find good agreement with experimental values from the literature. The force field was also applied in a study of the surface growth mechanism for the wurtzite(0 0 0 1) surface. We find that the growth behavior depends on the presence of surface steps.

Original languageEnglish (US)
Pages (from-to)1020-1031
Number of pages12
JournalSurface Science
Volume602
Issue number5
DOIs
StatePublished - Mar 1 2008

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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