The information content of electron flow through adsorbed molecular monolayers

摘要

We point to the ability of noncontact measurements of electron transport via self-assembled monolayers to provide chemical, A-resolved information about the underlying molecule. A conceptual framework is presented to model a current flow of soft electrons through a molecularmonolayer to a substrate and explore the information content of this and other emerging noncontact measurements. A numerical scheme is developed where advantage is taken of the split-operator formalism to propagate the incident electronic wave function over a suitable periodic potential energy surface representing the self-assembled monolayer. The experimentally observable potential difference introduced by the transmitted electrons is extracted from the time-averaged electron density using the Poisson equation of classical electrostatics.