The symmetry of single-molecule conduction

J Chem Phys. 2006 Nov 14;125(18):184702. doi: 10.1063/1.2363976.

Abstract

We introduce the conductance point group which defines the symmetry of single-molecule conduction within the nonequilibrium Green's function formalism. It is shown, either rigorously or to within a very good approximation, to correspond to a molecular-conductance point group defined purely in terms of the properties of the conducting molecule. This enables single-molecule conductivity to be described in terms of key qualitative chemical descriptors that are independent of the nature of the molecule-conductor interfaces. We apply this to demonstrate how symmetry controls the conduction through 1,4-benzenedithiol chemisorbed to gold electrodes as an example system, listing also the molecular-conductance point groups for a range of molecules commonly used in molecular electronics research.

Publication types

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

MeSH terms

  • Electric Conductivity*
  • Models, Chemical*