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A reactive force field (ReaxFF) for zinc oxide
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. (strukturkemi)
2008 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 602, no 5, 1020-1031 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2008. Vol. 602, no 5, 1020-1031 p.
Keyword [en]
Zinc oxide, Construction and use of effective interatomic interactions, Molecular dynamics, Density-functional calculations, Surface relaxation and reconstruction, Surface energy
National Category
Chemical Sciences
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-108231DOI: 10.1016/j.susc.2007.12.023ISI: 000254801800004OAI: oai:DiVA.org:uu-108231DiVA: diva2:234613
Available from: 2009-09-09 Created: 2009-09-09 Last updated: 2017-12-13Bibliographically approved

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Hermansson, Kersti

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