Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 97: Organic/bio Molecules on Metal Surfaces IV
O 97.1: Vortrag
Freitag, 4. April 2014, 10:30–10:45, TRE Phy
Dispersion Corrected DFT Calculations for the Adsorption of Phthalocyanines on Au(111) — •Johann Lüder, Olle Eriksson, Biplab Sanyal, and Barbara Brena — Uppsala University, Box-516, 75120 Uppsala, Sweden
An accurate description of physisorbed systems including dispersion, e.g. van der Waals, forces is still a challenge in density functional theory (DFT). We have investigated the adsorption of the technological relevant metal-free Phthalocyanine (H2Pc) and Copper-Phthalocyanine (CuPc) on Au(111). We compared several available methods including pair-potentials and sparse-matter functionals for a monolayer of H2Pc on Au(111). The calculations of H2Pc on Au(111) showed that accurate results were obtained with optB86b-DF1 and the Tkatchenko-Scheffler (TS) method. The adsorption of CuPc on the same surface was studied with the TS method, and the accuracy of the obtained results was confirmed by recent experimental X-ray standing wave measurements.