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O: Fachverband Oberflächenphysik

O 66: Oxide Surfaces II

O 66.9: Vortrag

Donnerstag, 14. März 2013, 12:30–12:45, H42

Diffusion and Reaction on ZnO surfaces — •Navid Abedi and Georg Heimel — Institut für Physik, Humboldt-Universität zu Berlin, Brook-Taylor Straße 6, 12489 Berlin, Germany

In an attempt to develop a systematic strategy for the concomitant stabilization and functionalization of ZnO surfaces, we computationally explore the formation of self-assembled monolayers (SAMs) of covalently attached organic molecules. To this end, we perform density functional theory (DFT) based periodic band-structure calculation and use the nudged elastic band (NEB) method to study reaction barriers and -paths as well as transition states on ZnO surfaces. Particular emphasis has been put on hydrogen, oxygen, and hydroxide diffusion, as well as water and methanol dissociation. From these results we derive guidelines for the design of kinetically stabilized SAMs which can subsequently be modified to tune surface properties.