Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule-surface interface

Quantifying the stability of inorganic/organic interfaces is challenging, as experimental methods to determine adsorption energies are scarce and the results have large uncertainties even for the most widely studied systems. Here, the authors combine temperature-programmed desorption, single-molecule atomic force microscopy, and non-local density-functional theory to accurately characterize the adsorption energy of a widely studied interface consisting of perylene-tetracarboxylic dianhydride molecules on Au(111). Studying inorganic/organic hybrid systems is a stepping stone towards the design of increasingly complex interfaces. A predictive understanding requires robust experimental and theoretical tools to foster trust in the obtained results. The adsorption energy is particularly challenging in this respect, since experimental methods are scarce and the results have large uncertainties even for the most widely studied systems. Here we combine temperature-programmed desorption (TPD), single-molecule atomic force microscopy (AFM), and nonlocal density-functional theory (DFT) calculations, to accurately characterize the stability of a widely studied interface consisting of perylene-tetracarboxylic dianhydride (PTCDA) molecules on Au(111). This network of methods lets us firmly establish the adsorption energy of PTCDA/Au(111) via TPD (1.74 & PLUSMN; 0.10 eV) and single-molecule AFM (2.00 & PLUSMN; 0.25 eV) experiments which agree within error bars, exemplifying how implicit replicability in a research design can benefit the investigation of complex materials properties.

Automated summary

The authors accurately characterized the adsorption energy of perylene-tetracarboxylic dianhydride molecules on Au(111) using temperature-programmed desorption, single-molecule atomic force microscopy, and non-local density-functional theory. Studying inorganic/organic hybrid systems is crucial for designing complex interfaces.