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