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Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 26: Oxides and Insulator Surfaces: Adsorption

O 26.2: Poster

Monday, March 7, 2016, 18:15–20:30, Poster E

Dimerization of benzoic acid on TiO2 surfaces—an ab-initio study — •Wolfgang Heckel, Tim Würger, and Stefan Müller — Hamburg University of Technology, Institute of Advanced Ceramics

At the hybrid organic–metal-oxide interface intermolecular forces may contribute to improving mechanical stability. For instance linker molecules possessing an aromatic side chain interact with each other via van-der-Waals interaction.

In this regard, the adsorption of benzoic acids on TiO2 (110) rutile serves as a prototype system. A very regular 2×2 overlayer due to dimerization via the phenyl groups has recently been reported [1].

Here, we present a density functional theory analysis of the dimerization of benzoic acids on both, anatase and rutile TiO2 surfaces. To properly describe the attractive interaction of adsorbing molecules among each other, we applied an exchange correlation functional with van-der-Waals correction. For all surface orientations, the prefered dimer formation mode (hydrogen–to–π-orbital or tilted and twisted π–to–π) as well as the amount of energy gain resulting from dimerization will be discussed.

[1] Grinter et al., J. Phys. Chem. Lett. 5, 4265 (2014).

Supported by DFG, SFB 986, project A4.

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