Transport properties of individual C60-molecules

Abstract

Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom is through binding to one or two C-atoms of C60 with a tendency to promote the sp2-hybridization into an sp3-type one. Transport in these junctions is primarily through an unoccupied molecular orbital that is partly hybridized with the Au, which results in splitting the degeneracy of the lowest unoccupied molecular orbital triplet. The transmission through these junctions, however, cannot be modeled by a single Lorentzian resonance, as our results show evidence of quantum interference between an occupied and an unoccupied orbital. The interference results in a suppression of conductance around the Fermi energy. Our numerical findings are readily analyzed analytically within a simple two-level model.

13 pages, 9 figures

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Cited by in corpus (8)

• Advances and challenges in single-molecule electron transport
• Dynamical signatures of molecular symmetries in nonequilibrium quantum transport
• Tuning the thermal conductance of molecular junctions with interference effects
• Thermal conductance and thermoelectric figure of merit of C${}_{60}$-based single-molecule junctions: electrons, phonons, and photons
• Ab initio quantum transport through armchair graphene nanoribbons: Streamlines in the current density
• Supersymmetry in the Majorana Cooper-Pair Box
• Charge transport through a single molecule of trans-1-bis-diazofluorene [60]fullerene
• Heat dissipation and its relation to molecular orbital energies in single-molecule junctions