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).
%0 Journal Article
%1 Lokamani2021-bs
%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 Springer Science and Business Media LLC
%J Sci. Rep.
%K topic_lifescience
%N 1
%P 14649
%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{Lokamani2021-bs,
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 = {2024-09-10T11:56:37.000+0200},
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/2cba69e30444ce683cb440643b9423b92/scadsfct},
copyright = {https://creativecommons.org/licenses/by/4.0},
interhash = {6890cbe05b4b8f67ace1caebc6c5d686},
intrahash = {cba69e30444ce683cb440643b9423b92},
journal = {Sci. Rep.},
keywords = {topic_lifescience},
language = {en},
month = jul,
number = 1,
pages = 14649,
publisher = {Springer Science and Business Media LLC},
timestamp = {2024-09-10T14:02:01.000+0200},
title = {Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations},
volume = 11,
year = 2021
}
