Berlin 2008 – wissenschaftliches Programm
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SYSA: Symposium Tayloring Organic Interfaces: Molecular Structures and Applications
SYSA 5: Poster Session SYSA
SYSA 5.72: Poster
Dienstag, 26. Februar 2008, 14:30–20:00, Poster A
Influence of dispersion interactions on the adsorption of NTCDA on (110)-oriented noble metals — •afshin abbasi1, Reinhard Scholz2, and Michael Schreiber1 — 1Institut für Physik, Technische Universität Chemnitz — 2Walter Schottky Institut, Technische Universität München
The chemisorption of NTCDA on noble metals is investigated with second order
Møller-Plesset perturbation theory (MP2) for a single molecule adsorbed to
a finite-sized Cu, Ag, or Au cluster. Contrary to Hartree-Fock and density functional
theory (DFT), MP2 contains the major part of the dispersion interactions, so that
the Pauli repulsion between adsorbate and substrate is largely compensated by
attractive van-der-Waals forces. As a result, the adsorbate geometries are nearly
flat, in sharp contrast to previous investigations with DFT [1]. The MP2
calculations provide new insight into the chemisorption of functionalized aromatic
molecules on different noble metals: The binding energy and the distance between
adsorbate and substrate follow opposite chemical trends.
[1] A. Alkauskas, A. Baratoff, and C. Bruder, Phys. Rev. B 73, 165408 (2006).