Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 45: Solid / liquid interfaces I
O 45.3: Vortrag
Mittwoch, 28. März 2012, 11:00–11:15, A 060
Atomistic simulations of the ZnO(1-210)/water interface: A comparison between first-principles, tight-binding and empirical methods — •Svea Sauer1, Susan Köppen2, Thomas Frauenheim1, and Lucio Colombi Ciacchi2 — 1University of Bremen, Faculty of Physics, Computational Material Science and BCCMS — 2University if Bremen, Faculty of Production Engineering, Hybrid Materials Interfaces and BCCMS
Owing to the prevalent role of zinc oxide in processing reactions involving water, the zinc oxide water interface is an ongoing field of research. Our study focuses on the (1-210) surface of zinc oxide. Thereby the adsorption starting from a single water molecule up to a full monolayer is investigated. Calculations are performed using ab initio DFT, the DFTB+ code and a reactive forcefield. A comparison of the results obtained by these three methods yields differences especially regarding the number of dissociated water. To study how the monolayer configurations change under the influence of bulk water and how well this is described by the three methods, the vacuum region of the systems is filled up with water. Three different initial monolayer configurations were taken into account: One fully dissociated, one half dissociated and one with a monolayer of molecular adsorbed water. Different trends, already observed for the monolayer could be observed for DFT, DFTB and the reactive forcefield regarding the fraction of dissolved water.