Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
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Date
2021
Authors
Lokamani, Mani
Kelling, Jeffrey
Ohmann, Robin
Meyer, Jörg
Kühne, Tim
Cuniberti, Gianaurelio
Juckeland, Guido
Zahn, Peter
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Scientific Reports ; 11 (2021), 1. - 14649. - Springer Nature. - eISSN 2045-2322
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).
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LOKAMANI, Mani, Jeffrey KELLING, Robin OHMANN, Jörg MEYER, Tim KÜHNE, Gianaurelio CUNIBERTI, Jannic WOLF, Guido JUCKELAND, Thomas HUHN, Peter ZAHN, 2021. Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations. In: Scientific Reports. Springer Nature. 11(1), 14649. eISSN 2045-2322. Available under: doi: 10.1038/s41598-021-93724-5BibTex
@article{Lokamani2021-07-19Descr-54670, year={2021}, doi={10.1038/s41598-021-93724-5}, title={Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations}, number={1}, volume={11}, journal={Scientific Reports}, author={Lokamani, Mani and Kelling, Jeffrey and Ohmann, Robin and Meyer, Jörg and Kühne, Tim and Cuniberti, Gianaurelio and Wolf, Jannic and Juckeland, Guido and Huhn, Thomas and Zahn, Peter}, note={Article Number: 14649} }
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