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Describing chain-like assembly of ethoxygroup-functionalized organic molecules on Au(111) using high-throughput simulations
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 (STM) 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).
Keywords: DFTB; 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB); STM; High-Throughput; Meta-Structures
- Data publication: Describing chain-like assembly of … (Id 33955) HZDR-primary research data are used by this (Id 32816) publication
Scientific Reports 11(2021), 14649
Online First (2021) DOI: 10.1038/s41598-021-93724-5