Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations

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2021
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Lokamani, Mani
Kelling, Jeffrey
Ohmann, Robin
Meyer, Jörg
Kühne, Tim
Cuniberti, Gianaurelio
Juckeland, Guido
Zahn, Peter
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Scientific Reports. Springer Nature. 2021, 11(1), 14649. eISSN 2045-2322. Available under: doi: 10.1038/s41598-021-93724-5
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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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ISO 690LOKAMANI, 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. 2021, 11(1), 14649. eISSN 2045-2322. Available under: doi: 10.1038/s41598-021-93724-5
BibTex
@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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