Conduction mechanisms in biphenyl dithiol single-molecule junctions

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BÜRKLE, Marius, Janne K. VILJAS, David VONLANTHEN, Artem MISHCHENKO, Gerd SCHÖN, Marcel MAYOR, Thomas WANDLOWSKI, Fabian PAULY, 2012. Conduction mechanisms in biphenyl dithiol single-molecule junctions. In: Physical Review B. 85(7). ISSN 1098-0121. eISSN 1550-235X. Available under: doi: 10.1103/PhysRevB.85.075417

@article{Burkle2012Condu-21190, title={Conduction mechanisms in biphenyl dithiol single-molecule junctions}, year={2012}, doi={10.1103/PhysRevB.85.075417}, number={7}, volume={85}, issn={1098-0121}, journal={Physical Review B}, author={Bürkle, Marius and Viljas, Janne K. and Vonlanthen, David and Mishchenko, Artem and Schön, Gerd and Mayor, Marcel and Wandlowski, Thomas and Pauly, Fabian} }

<rdf:RDF xmlns:dcterms="" xmlns:dc="" xmlns:rdf="" xmlns:bibo="" xmlns:dspace="" xmlns:foaf="" xmlns:void="" xmlns:xsd="" > <rdf:Description rdf:about=""> <dc:creator>Schön, Gerd</dc:creator> <dcterms:title>Conduction mechanisms in biphenyl dithiol single-molecule junctions</dcterms:title> <dc:contributor>Wandlowski, Thomas</dc:contributor> <dspace:isPartOfCollection rdf:resource=""/> <dspace:hasBitstream rdf:resource=""/> <dc:contributor>Viljas, Janne K.</dc:contributor> <dc:creator>Bürkle, Marius</dc:creator> <dc:creator>Pauly, Fabian</dc:creator> <dc:date rdf:datatype="">2013-01-17T09:08:24Z</dc:date> <dcterms:rights rdf:resource=""/> <dc:creator>Vonlanthen, David</dc:creator> <dc:creator>Mayor, Marcel</dc:creator> <dcterms:isPartOf rdf:resource=""/> <dcterms:available rdf:datatype="">2013-01-17T09:08:24Z</dcterms:available> <dcterms:abstract xml:lang="eng">Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [ D. Vonlanthen et al. Angew. Chem., Int. Ed. 48 8886 (2009); A. Mishchenko et al. Nano Lett. 10 156 (2010)]. The torsion angle ϕ between the two phenyl rings, and hence the degree of π conjugation, is controlled by alkyl chains and methyl side groups. We consider three different coordination geometries, namely, top-top, bridge-bridge, and hollow-hollow, with the terminal sulfur atoms bound to one, two, and three gold surface atoms, respectively. Our calculations show that different coordination geometries give rise to conductances that vary by one order of magnitude for the same molecule. Irrespective of the coordination geometries, the charge transport calculations predict a cos2ϕ dependence of the conductance, which is confirmed by our experimental measurements. We demonstrate that the calculated transmission through biphenyl dithiols is typically dominated by a single transmission eigenchannel formed from π electrons. For perpendicular orientation of the rings a residual conductance arises from σ-π couplings. But only for a single molecule with a completely broken conjugation we find a nearly perfect degeneracy of the σ-π eigenchannels for the hollow-hollow-type contact in our theory.</dcterms:abstract> <dc:contributor>Vonlanthen, David</dc:contributor> <dc:contributor>Mishchenko, Artem</dc:contributor> <bibo:uri rdf:resource=""/> <dc:contributor>Bürkle, Marius</dc:contributor> <dc:creator>Viljas, Janne K.</dc:creator> <dc:contributor>Mayor, Marcel</dc:contributor> <dc:creator>Mishchenko, Artem</dc:creator> <dcterms:bibliographicCitation>Physical Review B ; 85 (2012), 7. - 075417</dcterms:bibliographicCitation> <dc:rights>terms-of-use</dc:rights> <dc:contributor>Pauly, Fabian</dc:contributor> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dcterms:hasPart rdf:resource=""/> <dc:contributor>Schön, Gerd</dc:contributor> <dc:creator>Wandlowski, Thomas</dc:creator> <dc:language>eng</dc:language> <dcterms:issued>2012</dcterms:issued> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> </rdf:Description> </rdf:RDF>

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