Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 43: Inorganic/Organic Interfaces: Electronic Properties I
O 43.6: Vortrag
Mittwoch, 18. März 2015, 12:00–12:15, MA 005
Strong Interaction between Subphthalocyanines and Copper (111): A computational study — •Shashank S. Harivyasi1, Elisabeth Wruss1, Oliver T. Hofmann1, Oliver L. A. Monti2, and Egbert Zojer1 — 1Institute of Solid State Physics, NAWI Graz, Graz University of Technology, Graz, Austria — 2Department of Chemistry & Biochemistry, University of Arizona, Tucson, Tucson, AZ, United States
The detailed energetics of a metal-organic interface is influenced by multiple factors. These include: the nature of the interaction between the metal and the molecules, the geometric conformation of each of those adsorbed molecules on the surface, and the packing arrangement and coverage density of the monolayer.
In this work, we use DFT calculations to analyze adsorption of Chloroboron-Subphthalocyanine (SubPc) on a Cu (111) surface. SubPc is an interesting candidate for elucidating the interplay of the above-mentioned aspects given the molecule's cone-shaped geometry in gas-phase, the extended conjugated electron system and the significant dipole moment. We studied the adsorption energetics and electronic structure for various confirmations and simulated STM results. In our findings, we highlight the role of van der Waals forces in adsorption and how they result in an unusually strong interaction between the metal and the molecule that, in turn, leads to planarization of the molecules on the surface and a pronounced hybridization of molecular and metal states. The latter is analyzed on the basis of charge rearrangements and the densities of states projected onto the molecular orbitals.