Dresden 2009 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 18: Metal substrates: Adsorption of organic / bio molecules III

O 18.5: Vortrag

Dienstag, 24. März 2009, 11:30–11:45, SCH A118

N,N'-di(n-butyl)quinacridone monolayer on Ag(110): a DFT study with semiempirical dispersion corrections — •Jörn-Holger Franke¹, Vasile Caciuc², Lifeng Chi¹, and Harald Fuchs¹ — ¹Physikalisches Institut, WWU Münster, Germany — ²Forschungszentrum Jülich, Germany

We studied the adsorption of N,N'-di(n-butyl)quinacridone (DBQA) on Ag(110) by DFT including semiempirical dispersion corrections. 4 different adsorption geometries are studied, the most stable one showing a binding of molecular oxygen to first layer Ag atoms and butyl chains folded away from the substrate. The charge redistribution upon adsorption is governed by charge donation to the molecular LUMO and the push-back effect, yielding a lowering of calculated work functions by up to 0.85 eV. The semi-empirical dispersion corrections introduce a large non-site specific binding energy gain for all configurations and induce an approach of the molecule to the substrate for weakly bound ones.

[1] J.-H. Franke, V. Caciuc, L.F. Chi, and H. Fuchs, PRB, 78, 165432