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Dresden 2020 – wissenschaftliches Programm

Die DPG-Frühjahrstagung in Dresden musste abgesagt werden! Lesen Sie mehr ...

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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 Lokamani1,2, Jeffrey Kelling3, Jörg Meyer1, Anja Nickel1, Robin Ohmann1, Gianaurelio Cuniberti1, Jannic Wolf4, Thomas Huhn4, Peter Zahn2, Francesca Moresco1, and Sibylle Gemming2,51Institute 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).

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