Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 43: Inorganic/Organic Interfaces: Electronic Properties I

O 43.7: Vortrag

Mittwoch, 18. März 2015, 12:15–12:30, MA 005

Modeling geometry and electronic structure of flat-lying phthalocyanines on metal surfaces — •Elisabeth Wruss¹, David Egger^{1, 2}, Yu Li Huang³, Tomáš Bučko⁴, Wissam Saidi⁵, Satoshi Kera³, and Egbert Zojer¹ — ¹Institute of Solid State Physics, Graz University of Technology, Graz, Austria — ²Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot, Israel — ³Graduate School of Advanced Integration Science, Chiba University, Chiba, Japan — ⁴Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia — ⁵Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh, United States

The adsorption behavior of metal-phthalocyanine (MPc) molecules on coinage metal surfaces is investigated using density functional theory. To take van der Waals (vdW) interactions into account, the geometry optimization is done using the PBE+vdW-surf [1] approach. The resulting adsorption heights are in excellent agreement with experimental XSW measurements, while in calculations without a vdW correction only a repulsive interaction potential between the metal and the adsorbate is observed. The electronic structure is investigated using generalized gradient (GGA) and hybrid functionals. We find that both approaches provide a highly reliable description of the adsorption-induced work-function modifications, but predict different alignments of the electronic states. This is due to spurious orbital self-interaction error present in GGA calculations, which is strongly mitigated by the use of hybrid functionals. [1] Ruiz et al., PRL. 108, (2012).