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 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).

Automated summary

Due to the low corrugation of the Au(111) surface, PEEB molecules can form quasi interlocked lateral patterns, which can potentially be exploited to form one-dimensional molecular wires on Au(111) based on the analysis of energy function selecting specific optimal patterns.