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dc.contributor.authorObersteiner, Veronika
dc.contributor.authorHuhs, Georg
dc.contributor.authorPapior, Nick
dc.contributor.authorZojer, Egbert
dc.contributor.otherBarcelona Supercomputing Center
dc.identifier.citationObersteiner, V. [et al.]. "Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters". 2017.
dc.description.abstractMetal–molecule–metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, we highlight the fundamental differences between single-molecule and ensemble junctions focusing on the fundamentals of transport through molecular clusters. In this way, we elucidate the collective behavior of parallel molecular wires, bridging the gap between single molecule and large-area monolayer electronics, where even in the latter case transport is usually dominated by finite-size islands. On the basis of first-principles charge-transport simulations, we explain why the scaling of the conductivity of a junction has to be distinctly nonlinear in the number of molecules it contains. Moreover, transport through molecular clusters is found to be highly inhomogeneous with pronounced edge effects determined by molecules in locally different electrostatic environments. These effects are most pronounced for comparably small clusters, but electrostatic considerations show that they prevail also for more extended systems.
dc.description.sponsorshipWe thank D. A. Egger, E. Lortscher, and M. Brandbyge for stimulating discussions and G. Nascimbeni for performing additional test calculations. The authors are also grateful for the thoughtful and detailed comments of the referees, which helped us to compile a more insightful manuscript. We are grateful for financial support by the Austrian Science Fund (FWF): P24666-N20, P28631-N36, and P28051-N36. N.P. acknowledges support from the Center for Nanostructured Graphene, sponsored by the Danish National Research Foundation, Project No. DNRF103, from Villum fonden (Grant 00013340), and from the EU H2020 Project No. 676598, ‘‘MaX: Materials at the eXascale’’ Center of Excellence in Supercomputing Applications. ICN2 is funded by the CERCA Programme/Generalitat de Catalunya and is supported by the Severo Ochoa program from the Spanish MINECO (Grant SEV-2013-0295). Electronic structure calculations have been performed using the cluster of the division for high-performance computing at the Graz University of Technology and the Vienna Scientific Cluster. Transport calculations have been performed using the Marenostrum supercomputer of the Barcelona Supercomputing Center (BSC).
dc.format.extent8 p.
dc.rightsAttribution-NonCommercial-NoDerivs 4.0 Spain
dc.subjectÀrees temàtiques de la UPC::Enginyeria biomèdica
dc.subject.lcshMolecular models
dc.subject.otherBallistic transport
dc.subject.otherMolecular electronics
dc.subject.otherCollective electrostatic effects
dc.subject.otherMolecular clusters
dc.subject.otherDensity functional theory
dc.titleUnconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
dc.description.peerreviewedPeer Reviewed
dc.rights.accessOpen Access
dc.description.versionPostprint (published version)
dc.relation.projectidinfo:eu-repo/grantAgreement/EC/H2020/676598/EU/Materials design at the eXascale/MaX
upcommons.citation.publicationNameAmerican Chemical Society

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