Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 75: Organic/bio Molecules on Metal Surfaces VI

O 75.5: Vortrag

Donnerstag, 14. März 2013, 17:00–17:15, H38

Ab initio study of CoTPP on coinage metal surfaces — •Torsten Houwaart and Marie-Laure Bocquet — Laboratoire de Chimie, 46 allée d’Italie, 69364 Lyon cedex 07

Metal-Tetra-Phenyl-Porphyirins (MeTPP) are large π-conjugated molecules which are prevalent in nature. These molecules have applications in many fields of physics and chemistry. We analyze MeTPPs on metallic substrates for its possible application as a gas sensing system or in optoelectronics.

From Scanning-Tunneling-Microscopy experiments it is well known that MeTPPs undergo a deformation on a metallic substrate. We analyze the geometry of the molecule after adsorption as the deformation of porphyrins from a planar shape is believed to have an influence on the reactivity. In this ab-initio study with the density functional code VASP we analyzed the binding site of Cobalt-TPP on Cu(111) with the local density approximation (LDA) and the generalized gradient approximation (GGA) of Perdew, Burke and Ernzerhof (PBE) with and without semi-empirical dispersion (D2) correction by Grimme. From a theoreticians point of view it is important to understand the effect of using different exchange-correlation functionals for the calculation of these systems and the resulting geometries and electronic structure. By looking at changes to the electronic structure of the system the bonding mechanisms on the different binding sites were analyzed.