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

Lokamani , Kelling J, Ohmann R, Meyer J, Kuehne T, Cuniberti G, Wolf J, Juckeland G, Huhn T, Zahn P, Moresco F, Gemming S (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Scientific Reports Nature Publishing Group: Open Access Journals - Option B

Book Volume: 11

Article Number: 14649

Journal Issue: 1

DOI: 10.1038/s41598-021-93724-5

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).

Involved external institutions

Helmholtz-Zentrum Dresden-Rossendorf (HZDR) DE Germany (DE) Technische Universität Dresden DE Germany (DE) Universität Konstanz DE Germany (DE)

How to cite

APA:

Lokamani, ., Kelling, J., Ohmann, R., Meyer, J., Kuehne, T., Cuniberti, G.,... Gemming, S. (2021). Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations. Scientific Reports, 11(1). https://doi.org/10.1038/s41598-021-93724-5

MLA:

Lokamani, , et al. "Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations." Scientific Reports 11.1 (2021).

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