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Issue 21, 2017
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Charge transport in C60-based single-molecule junctions with graphene electrodes

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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 low voltages. The importance of the edge states for transport depends profoundly on the interface geometry of the junctions.

Graphical abstract: Charge transport in C60-based single-molecule junctions with graphene electrodes

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Article information


Submitted
07 Jan 2017
Accepted
18 Apr 2017
First published
20 Apr 2017

Nanoscale, 2017,9, 7217-7226
Article type
Paper

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, 9, 7217
DOI: 10.1039/C7NR00170C

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