%0 Journal Article %1 d37fea3b38cc45449e638e8e902145e7 %A Lokamani, %A Kelling, Jeffrey %A Ohmann, Robin %A Meyer, Jörg %A Kühne, Tim %A Cuniberti, Gianaurelio %A Wolf, Jannic %A Juckeland, Guido %A Huhn, Thomas %A Zahn, Peter %A Moresco, Francesca %A Gemming, Sibylle %D 2021 %I Nature Publishing Group %J Scientific reports %K FIS_scads imported %N 1 %R 10.1038/s41598-021-93724-5 %T Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations %V 11 %X 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).

@article{d37fea3b38cc45449e638e8e902145e7, 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).}, added-at = {2024-11-28T16:27:18.000+0100}, author = {Lokamani and Kelling, Jeffrey and Ohmann, Robin and Meyer, J{\"o}rg and K{\"u}hne, Tim and Cuniberti, Gianaurelio and Wolf, Jannic and Juckeland, Guido and Huhn, Thomas and Zahn, Peter and Moresco, Francesca and Gemming, Sibylle}, biburl = {https://puma.scadsai.uni-leipzig.de/bibtex/25e775426935fe5aea6229fe815ddc68a/scadsfct}, doi = {10.1038/s41598-021-93724-5}, interhash = {6890cbe05b4b8f67ace1caebc6c5d686}, intrahash = {5e775426935fe5aea6229fe815ddc68a}, issn = {2045-2322}, journal = {Scientific reports}, keywords = {FIS_scads imported}, language = {English}, month = dec, note = {Funding Information: The authors gratefully acknowledge the GWK support for funding this project by providing computing time through HZDR and the Center for Information Services and HPC (ZIH) at TU Dresden on HRSK-II. Financial support from the Initiative and Networking Fund of the Helmholtz Association (HGF) through Nanonet Research School Funding (VH-KO-606), the HGF-W2/W3 Programme (W2/W3-026) and the HGF-Excellence Network DCM-MatDNA (ExNet-0028-Phase2-3) is kindly acknowledged. Furthermore, this work was supported by the German Federal Ministry of Education and Research (BMBF, 01/S18026A-F) by funding the competence center for Big Data and AI “ScaDS.AI Dresden/Leipzig”. Publisher Copyright: {\textcopyright} 2021, The Author(s).}, number = 1, publisher = {Nature Publishing Group}, timestamp = {2024-11-28T16:27:18.000+0100}, title = {Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations}, volume = 11, year = 2021 }