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O: Fachverband Oberflächenphysik

O 49: Poster Session - Organic Molecules on Inorganic Substrates: Electronic, Optical and Other

O 49.10: Poster

Dienstag, 17. März 2020, 18:15–20:00, P2/EG

Molecular chain formation at surfaces: PEEB/Au(111) - A High-throughput Study — •Lokamani Lokamani^1,2, Jeffrey Kelling³, Jörg Meyer¹, Anja Nickel¹, Robin Ohmann¹, Gianaurelio Cuniberti¹, Jannic Wolf⁴, Thomas Huhn⁴, Peter Zahn², Francesca Moresco¹, and Sibylle Gemming^2,5 — ¹Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, Germany — ²Institute of Ion Beam Physics and Materials Research, HZDR, Germany — ³Department of Information Services and Computing, HZDR, Germany — ⁴Department of Chemistry, Uni Konstanz, Germany — ⁵Institute of Physics, TU Chemnitz, Germany

The geometrical and electronic structure of 4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB) molecules adsorbed on the Au(111) is investigated by LT-STM and STS in conjunction with DFT based simulations. Due to low corrugation of the Au(111) surface, PEEB molecules can form quasi interlocked lateral patterns, as observed in experiments. We employ DFTB+ based high-throughput calculations including dispersion corrections via Lennard-Jones potential to evaluate an energy function, which incorporates the adsorption energy of single PEEB molecules on the metal surface and the interaction energy of a pair of PEEB molecules. Our calculations indicate, that the PEEB molecule is physisorbed on Au(111), with negligible distortion in geometry and moderate charge transfer of +0.14e. Furthermore, depending on coverage density specific types of pattern are preferred, which can be exploited to form 1D-molecular-wires on Au(111).