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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.60: Poster

Montag, 26. März 2012, 17:00–19:00, Poster B

Hybrid material design with DFT: Silane coupling agent on TiO₂(011) — •Wolfgang Heckel, Beatrix Elsner, and Stefan Müller — Technische Universität Hamburg-Harburg, Institut für Keramische Hochleistungswerkstoffe, Denickestr. 15, D-21073 Hamburg

In order to control the mechanical properties of hybrid materials, the detailed knowledge of the interfaces, the atomic structure and stability is crucial. Density functional theory (DFT) allows for the investigation of the local electronic structure and the determination of desired observables like binding energy.

Using the TiO₂ bulk rutile structure as a starting point, we develop a model system for the interface between the adsorbing silane coupling agents and the TiO₂(011) surface representing a ceramic-polymer junction. Here, a good choice for the exchange-correlation functional plays an essential role. We find that the release of bonding energy depends heavily on the adsorption sites and the energetically most favourable molecular arrangements show only weak bonding to the surface. The tendency of the adsorbing molecules to form clusters before adsorption will be discussed.