Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 18: Organic/bio Molecules on Metal Surfaces II

O 18.11: Talk

Monday, March 11, 2013, 18:30–18:45, H38

First Principles Simulations of the Adsorption of Aromatic Molecules on Metallic Surfaces — •Rengin Peköz, Karen Johnston, and Davide Donadio — Max Planck Institute for Polymer Research, Mainz, Germany

Several technologies and applications involve the interaction of aromatic molecules with metal substrates, including organic electronics (OLED, OPV), sensors, and surface-supported fabrication of graphene. It is, therefore, crucial to study the nature of such interactions on model systems to unravel general trends.

Using a fully non-local vdW density functional (vdW-DF) [1,2] we have studied the adsorption of halogenated benzene, which are simple prototypes for larger and more complex molecules, on stepped and flat Au and Pt surfaces. The effects of various parameters, such as the size of the precursors and type of halogen atoms, on the adsorption properties have also been investigated. Moreover, the calculated potential energy curves revealing both chemisorbed and physisorbed wells, all of which are separated by activation barriers, will be discussed. Specifically for several different adsorption sites of dichlorobenzene, the energies, and equilibrium geometries have been computed, and electron density analysis has been performed using both conventional generalized gradient approximation (GGA) and vdW-DF [3].

[1] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004).

[2] A. Gulans et al., Phys. Rev. B 79, 201105 (2009).

[3] R. Peköz et al., J. Phys. Chem. C 116, 20409 (2012).