title: Electrochemical control of quantum interference in anthraquinone-based molecular switches.
abstract: Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone-based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to destructive quantum interference present in the anthraquinone but absent in the hydroquinone molecular bridge. A simple explanation of the interference effect is achieved by transforming the frontier molecular orbitals into localized molecular orbitals thereby obtaining a minimal tight-binding model describing the transport in the relevant energy range in terms of hopping via the localized orbitals. The topology of the tight-binding model, which is dictated by the symmetries of the molecular orbitals, determines the amount of quantum interference.
authors.affiliation: Department of Physics, Center for Atomic-scale Materials Design (CAMD), Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark. trma@fysik.dtu.dk
authors.forename: Troels
authors.initials: T
authors.lastname: Markussen
authors.forename: Jakob
authors.initials: J
authors.lastname: Schiötz
authors.forename: Kristian S
authors.initials: KS
authors.lastname: Thygesen