The information content of electron flow through adsorbed molecular monolayers

J Chem Phys. 2009 Dec 21;131(23):234701. doi: 10.1063/1.3273452.

Abstract

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 molecular monolayer 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Adsorption
  • Electrons*
  • Membranes, Artificial*
  • Models, Theoretical*
  • Static Electricity

Substances

  • Membranes, Artificial