title: The symmetry of single-molecule conduction.
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.
authors.affiliation: School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: Gemma C
authors.initials: GC
authors.lastname: Solomon
authors.forename: Alessio
authors.initials: A
authors.lastname: Gagliardi
authors.forename: Alessandro
authors.initials: A
authors.lastname: Pecchia
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.forename: Aldo
authors.initials: A
authors.lastname: Di Carlo
authors.forename: Jeffrey R
authors.initials: JR
authors.lastname: Reimers
authors.forename: Noel S
authors.initials: NS
authors.lastname: Hush
mesh_terms: D004553:Electric Conductivity; D008956:Models, Chemical