Influence of vibrations on electron transport through nanoscale contacts


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BÜRKLE, Marius, Janne K. VILJAS, Thomas J. HELLMUTH, Elke SCHEER, Florian WEIGEND, Gerd SCHÖN, Fabian PAULY, 2013. Influence of vibrations on electron transport through nanoscale contacts

@unpublished{Burkle2013Influ-26556, title={Influence of vibrations on electron transport through nanoscale contacts}, year={2013}, author={Bürkle, Marius and Viljas, Janne K. and Hellmuth, Thomas J. and Scheer, Elke and Weigend, Florian and Schön, Gerd 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>Pauly, Fabian</dc:creator> <dcterms:title>Influence of vibrations on electron transport through nanoscale contacts</dcterms:title> <dcterms:issued>2013</dcterms:issued> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <dc:contributor>Hellmuth, Thomas J.</dc:contributor> <dc:contributor>Bürkle, Marius</dc:contributor> <bibo:uri rdf:resource=""/> <dc:language>eng</dc:language> <dcterms:available rdf:datatype="">2014-02-25T11:05:34Z</dcterms:available> <dc:contributor>Pauly, Fabian</dc:contributor> <dc:creator>Schön, Gerd</dc:creator> <dspace:isPartOfCollection rdf:resource=""/> <dc:contributor>Schön, Gerd</dc:contributor> <dc:rights>terms-of-use</dc:rights> <dcterms:isPartOf rdf:resource=""/> <dcterms:rights rdf:resource=""/> <dc:creator>Weigend, Florian</dc:creator> <dcterms:abstract xml:lang="eng">In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative of the Kohn-Sham operator with respect to nuclear displacements with coupled-perturbed Kohn-Sham theory to determine the derivative of the electronic density matrix. This allows us to efficiently compute accurate electron-vibration coupling constants. We apply our approach to describe inelastic electron tunneling spectra of metallic and molecular junctions. A gold junction bridged by an atomic chain is used to validate the developed method, reproducing established experimental and theoretical results. For octane-dithiol and octane-diamine single-molecule junctions we discuss the influence of the anchoring group and mechanical stretching on the inelastic electron tunneling spectra.</dcterms:abstract> <dc:creator>Hellmuth, Thomas J.</dc:creator> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dc:contributor>Weigend, Florian</dc:contributor> <dc:contributor>Scheer, Elke</dc:contributor> <dc:date rdf:datatype="">2014-02-25T11:05:34Z</dc:date> <dc:creator>Scheer, Elke</dc:creator> <dc:creator>Bürkle, Marius</dc:creator> <dc:creator>Viljas, Janne K.</dc:creator> <dc:contributor>Viljas, Janne K.</dc:contributor> </rdf:Description> </rdf:RDF>

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