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The symmetry of single-molecule conduction (Articolo in rivista)

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Anno

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Solomon, GC (1); Gagliardi, A (2); Pecchia, A (3); Frauenheim, T (4); Di Carlo, A (5); Reimers, JR (6); Hush, NS (7) (2006)
The symmetry of single-molecule conduction
in The Journal of chemical physics
(literal)

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Solomon, GC (1); Gagliardi, A (2); Pecchia, A (3); Frauenheim, T (4); Di Carlo, A (5); Reimers, JR (6); Hush, NS (7) (literal)

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1) School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia 2) Institute for Theoretical Physics, University of Paderborn, D-33098 Paderborn, Germany; PaSCo Graduate School, University of Paderborn, D-33098 Paderborn, Germany; and Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany 3) INFM-Dipartimento di Ingegneria Elettronica, Universitá di Roma \"Tor Vergata,\" Via del Politecnico 1, Roma 00133, Italy 4) Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany 5) INFM-Dipartimento di Ingegneria Elettronica, Universitá di Roma \"Tor Vergata,\" Via del Politecnico 1, Roma 00133, Italy 6) School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia 7) School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia School of Molecular and Microbial Biosciences, The University of Sydney, Sydney, New South Wales 2006, Australia (literal)

Titolo

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. (c) 2006 American Institute of Physics. (literal)

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