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

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 a...

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Autores principales:	Lokamani, Jeffrey Kelling, Robin Ohmann, Jörg Meyer, Tim Kühne, Gianaurelio Cuniberti, Jannic Wolf, Guido Juckeland, Thomas Huhn, Peter Zahn, Francesca Moresco, Sibylle Gemming
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4b2206daeba5424a99c43a6d91d8e9e1
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spelling	oai:doaj.org-article:4b2206daeba5424a99c43a6d91d8e9e12021-12-02T17:56:56ZDescribing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations10.1038/s41598-021-93724-52045-2322https://doaj.org/article/4b2206daeba5424a99c43a6d91d8e9e12021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-93724-5https://doaj.org/toc/2045-2322Abstract 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).LokamaniJeffrey KellingRobin OhmannJörg MeyerTim KühneGianaurelio CunibertiJannic WolfGuido JuckelandThomas HuhnPeter ZahnFrancesca MorescoSibylle GemmingNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Lokamani Jeffrey Kelling Robin Ohmann Jörg Meyer Tim Kühne Gianaurelio Cuniberti Jannic Wolf Guido Juckeland Thomas Huhn Peter Zahn Francesca Moresco Sibylle Gemming Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
description	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).
format	article
author	Lokamani Jeffrey Kelling Robin Ohmann Jörg Meyer Tim Kühne Gianaurelio Cuniberti Jannic Wolf Guido Juckeland Thomas Huhn Peter Zahn Francesca Moresco Sibylle Gemming
author_facet	Lokamani Jeffrey Kelling Robin Ohmann Jörg Meyer Tim Kühne Gianaurelio Cuniberti Jannic Wolf Guido Juckeland Thomas Huhn Peter Zahn Francesca Moresco Sibylle Gemming
author_sort	Lokamani
title	Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
title_short	Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
title_full	Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
title_fullStr	Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
title_full_unstemmed	Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
title_sort	describing chain-like assembly of ethoxygroup-functionalized organic molecules on au(111) using high-throughput simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/4b2206daeba5424a99c43a6d91d8e9e1
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Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations

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