Journal of the American Chemical Society · 2016 · 88 citations · 37 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsQuantum ChemistryElectronic Transport ModelingMolecular DynamicsMolecular NanotechnologyMolecular SimulationCharge TransportConductanceDelocalized Molecular OrbitalsMolecular JunctionsMolecular Orbital DelocalizationMolecular WiresResonant TransportTransport In Nanostructures
Using a scanning tunneling microscope, we measured high-bias conductance of single polyporphyrin molecular wires with lengths from 1.3 to 13 nm. We observed several remarkable transport characteristics, including multiple sharp conductance peaks, conductances as high as 20 nS in wires with lengths of >10 nm, and nearly length-independent conductance (attenuation <0.001 Å(-1)). We carried out first-principles simulations on myriad metal-molecule-metal junctions. The simulations revealed that the measured conductance is coherent resonant transport via a delocalized molecular orbital.
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Conductance of a Molecular Junction
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