Jeffrey Kelling1, Robin Ohmann2,3, Peter Zahn4, Jörg Meyer2, Tim Kühne5, Gianaurelio Cuniberti2, Jannic Wolf6, Guido Juckeland1, Thomas Huhn6, Francesca Moresco5, Sibylle Gemming5,7. 1. Department of Information Services and Computing, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Bautzner Landstraße 400, 01328, Dresden, Germany. 2. Institute for Materials Science, Technische Universität Dresden, 01062, Dresden, Germany. 3. Department of Physics, Universität Siegen, Walter-Flex-Straße 3, 57072, Siegen, Germany. 4. Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Bautzner Landstraße 400, 01328, Dresden, Germany. 5. Center for Advancing Electronics Dresden, Technische Universität Dresden, 01062, Dresden, Germany. 6. Department of Chemistry, Universität Konstanz, 78457, Konstanz, Germany. 7. Institute of Physics, Technische Universität Chemnitz, 09107, Chemnitz, Germany.
Abstract
Due to the low corrugation of the Au(111) surface, 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB) molecules can form quasi interlocked lateral patterns, which are observed in scanning tunneling microscopy experiments at low temperatures. We demonstrate a multi-dimensional clustering approach to quantify the anisotropic pair-wise interaction of molecules and explain these patterns. We perform high-throughput calculations to evaluate an energy function, which incorporates the adsorption energy of single PEEB molecules on the metal surface and the intermolecular interaction energy of a pair of PEEB molecules. The analysis of the energy function reveals, that, depending on coverage density, specific types of pattern are preferred which can potentially be exploited to form one-dimensional molecular wires on Au(111).
Due to the low corrugation of the Au(111) surface, n class="Chemical">1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB) molecules can form quasi interlocked lateral patterns, which are observed in scanning tunneling microscopy experiments at low temperatures. We demonstrate a multi-dimensional clustering approach to quantify the anisotropic pair-wise interaction of molecules and explain these patterns. We perform high-throughput calculations to evaluate an energy function, which incorporates the adsorption energy of single PEEB molecules on the metal surface and the intermolecular interaction energy of a pair of PEEB molecules. The analysis of the energy function reveals, that, depending on coverage density, specific types of pattern are preferred which can potentially be exploited to form one-dimensional molecular wires on Au(111).