Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 60: Computational Materials Modelling IX - Interfaces and Boundaries

MM 60.3: Talk

Thursday, March 29, 2012, 17:45–18:00, TC 006

Interfaces of hybrid materials: Structure and properties of silylated TiO₂ surfaces — •Beatrix Elsner, Wolfgang Heckel, and Stefan Müller — Technische Universität Hamburg-Harburg, Institut für Keramische Hochleistungswerkstoffe, Denickestr. 15, D-21073 Hamburg

Silane coupling agents are commonly used to modify the interface properties of composite materials such as ceramic-polymer systems. The ability to control the interface stability is a key to modern materials design. Using density functional theory, we have investigated the adsorption characteristics of silane coupling agents on the low-index surfaces of rutile titanium dioxide. The resulting energetics are strongly linked to surface stability and adsorption geometry. We found that the less stable surfaces allow for higher coupling agent coverage as they contribute more dangling bonds to the adsorbate. Further the divergency from ideal silicon tetrahedral angles displays a strong influence on the binding energy. Hence a detailed knowledge of the atomic structure is crucial to understand the interface properties of hybrid systems.