Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 18: Organic/bio Molecules on Metal Surfaces II
O 18.1: Vortrag
Montag, 11. März 2013, 16:00–16:15, H38
Towards a Quantitatively Reliable Modeling of Large Organic Molecules Adsorbing on Metal Surfaces — •David Alexander Egger1, Yuli Huang2, Elisabeth Wruss1, Victor Gonzalo Ruiz3, Alexandre Tkatchenko3, Satoshi Kera2, and Egbert Zojer1 — 1Institute of Solid State Physics, Graz University of Technology. — 2Graduate School of Advanced Integration Science, Chiba University. — 3Fritz-Haber-Institut der Max-Planck-Gesellschaft.
At interfaces in metal-organic hetero-structures a variety of often difficult to quantify interactions such as charge-transfer, polarization, Pauli pushback and van der Waals (vdW) attraction occurs. Such interactions make the identification of the responsible interfacial binding mechanism particularly difficult. We here model a variety of prototypical metal-organic heterostructures including mono- and double-layers of Cu-phthalocyanine (CuPc), a double-layer of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) and CuPc, and non-planar phthalocyanine layers adsorbing on noble-metal surfaces. Using recently developed theoretical tools to properly account for vdW interactions, we achieve remarkable agreement with experiments. Beyond that, we provide atomistic insight into the various processes responsible for the formation of these nanostructures and underline the comparatively large contribution of vdW interactions to the overall binding energies of these systems.