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Charge Transport in C60-based Single-Molecule Junctions with Graphene Electrodes

Abstract

We investigate charge transport in C60-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular, the dependence of the transport properties on the conformation of the molecular bridge and the type of termination of the graphene electrodes is investigated. Furthermore, electron pathways through the junctions are analyzed using the theory of local currents. The results reveal, in agreement with previous experiments, a pronounced dependence of the transport properties on the bias polarity, which is rationalized in terms of the electronic structure of the molecule. It is also shown that the edge states of zigzag-terminated graphene induce additional transport channels, which dominate transport at small voltages. The importance of the edge states for transport depends profoundly on the interface geometry of the junctions.

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Publication details

The article was received on 07 Jan 2017, accepted on 18 Apr 2017 and first published on 20 Apr 2017


Article type: Paper
DOI: 10.1039/C7NR00170C
Citation: Nanoscale, 2017, Accepted Manuscript
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    Charge Transport in C60-based Single-Molecule Junctions with Graphene Electrodes

    S. Leitherer, P. B. Coto, K. Ullmann, H. B. Weber and M. Thoss, Nanoscale, 2017, Accepted Manuscript , DOI: 10.1039/C7NR00170C

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