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Water adsorption on non polar ZnO surfaces: from single molecules to multilayers

MPS-Authors
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Kenmoe,  Stephane
Atomistic Modelling in Interface Science, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Biedermann,  Paul Ulrich
Atomistic Modelling, Interface Chemistry and Surface Engineering, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Kenmoe, S., & Biedermann, P. U. (2015). Water adsorption on non polar ZnO surfaces: from single molecules to multilayers. In DPG Spring Meeting 2015, Abstract: O14.12.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-4968-D
Abstract
The interface between water and ZnO plays an important role in many domains of technological relevance. Following the vital role of adsorbed water on substrate properties and the fascinating properties of interfacial water, there is a great interest in characterizing this interface. We use DFT to study the possible aggregation regimes that can form on the ZnO non-polar low-index (10-10) and (11-20) surfaces. We study the adsorption of water monomers, small water clusters like water dimers, water chains, ladder-like water structures, water thin films and water multilayers. Based on this, trends in binding energy as well as the binding mechanisms are analyzed to understand the driving forces and the nature of the fundamental interactions that stabilize the adsorbed layers.