Electrochemical control of quantum interference in anthraquinone-based molecular switches
- 10 June 2010
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 132 (22), 224104
- https://doi.org/10.1063/1.3451265
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.Keywords
This publication has 34 references indexed in Scilit:
- Localized atomic basis set in the projector augmented wave methodPhysical Review B, 2009
- Quantum interference effects in electron transport through nitrobenzene with pyridil anchor groupsPhysical Review B, 2009
- Interference effects on the transport characteristics of a benzene single-electron transistorPhysical Review B, 2009
- Electron Transport through Conjugated Molecules: When the π System Only Tells Part of the StoryChemphyschem, 2009
- Quantum Interference in Acyclic Systems: Conductance of Cross-Conjugated MoleculesJournal of the American Chemical Society, 2008
- Single Molecule Electronics: Increasing Dynamic Range and Switching Speed Using Cross-Conjugated SpeciesJournal of the American Chemical Society, 2008
- Influence of functional groups on charge transport in molecular junctionsThe Journal of Chemical Physics, 2008
- Self-Interaction Errors in Density-Functional Calculations of Electronic TransportPhysical Review Letters, 2005
- Redox State Dependence of Single Molecule ConductivityJournal of the American Chemical Society, 2003
- Topological Effects on Intramolecular Electron Transfer via Quantum InterferenceInorganic Chemistry, 1997