Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW

TL;DR

This study combines experimental LEED-I(V) and theoretical DFT-vdW methods to precisely determine the adsorption structure of a large polyaromatic trithiolate on Cu(111), revealing detailed molecular and substrate geometries.

Contribution

It demonstrates the effective integration of LEED-I(V) and DFT-vdW for accurate adsorption structure determination of complex molecules on metal surfaces.

Findings

Consistent adsorption sites identified by both methods.

Subtle structural details such as molecular deformations elucidated.

High confidence in the determined geometries achieved.

Abstract

The adsorption geometry of 1,3,5-tris(4-mercaptophenyl)benzene (TMB) on Cu(111) is determined with high precision using two independent methods, experimentally by quantitative low energy electron diffraction (LEED-I(V)) and theoretically by dispersion corrected density functional theory (DFT-vdW). Structural refinement using both methods consistently results in similar adsorption sites and geometries. Thereby a level of confidence is reached that allows deduction of subtle structural details such as molecular deformations or relaxations of copper substrate atoms.