Cluster-based density-functional approach to quantum transport through molecular and atomic contacts

We present a cluster-based approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. A similar procedure, restricted to nearest-neighbor interactions in the electrodes, has been presented by Damle et al (2002 Chem. Phys. 281 171). Here, we show how to systematically improve the description of the electrodes by extracting bulk parameters from sufficiently large metal clusters. In this way, we avoid problems arising from the use of nonorthogonal basis functions. For demonstration, we apply our method to electron transport through Au contacts with various atomic-chain configurations and to a single-atom contact of Al.

Fachgebiet (DDC)

530 Physik

Zitieren

ISO 690

PAULY, Fabian, Janne K. VILJAS, Uwe HUNIAR, Michael HÄFNER, Sören WOHLTHAT, Marius BÜRKLE, Juan Carlos CUEVAS, Gerd SCHÖN, 2008. Cluster-based density-functional approach to quantum transport through molecular and atomic contacts. In: New Journal of Physics. 10(12), 125019. ISSN 1367-2630. eISSN 1367-2630. Available under: doi: 10.1088/1367-2630/10/12/125019

BibTex

@article{Pauly2008Clust-21204,
  year={2008},
  doi={10.1088/1367-2630/10/12/125019},
  title={Cluster-based density-functional approach to quantum transport through molecular and atomic contacts},
  number={12},
  volume={10},
  issn={1367-2630},
  journal={New Journal of Physics},
  author={Pauly, Fabian and Viljas, Janne K. and Huniar, Uwe and Häfner, Michael and Wohlthat, Sören and Bürkle, Marius and Cuevas, Juan Carlos and Schön, Gerd},
  note={Article Number: 125019}
}

RDF

<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/21204">
    <dc:contributor>Wohlthat, Sören</dc:contributor>
    <dc:creator>Bürkle, Marius</dc:creator>
    <dc:contributor>Pauly, Fabian</dc:contributor>
    <dc:contributor>Häfner, Michael</dc:contributor>
    <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/>
    <dcterms:abstract xml:lang="eng">We present a cluster-based approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to describe transport are extracted from finite clusters. A similar procedure, restricted to nearest-neighbor interactions in the electrodes, has been presented by Damle et al (2002 Chem. Phys. 281 171). Here, we show how to systematically improve the description of the electrodes by extracting bulk parameters from sufficiently large metal clusters. In this way, we avoid problems arising from the use of nonorthogonal basis functions. For demonstration, we apply our method to electron transport through Au contacts with various atomic-chain configurations and to a single-atom contact of Al.</dcterms:abstract>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/21204/1/pauly_212041.pdf"/>
    <dc:creator>Viljas, Janne K.</dc:creator>
    <dc:rights>terms-of-use</dc:rights>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2013-01-21T08:40:11Z</dcterms:available>
    <dc:creator>Huniar, Uwe</dc:creator>
    <dc:contributor>Bürkle, Marius</dc:contributor>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dc:creator>Schön, Gerd</dc:creator>
    <dc:creator>Pauly, Fabian</dc:creator>
    <bibo:uri rdf:resource="http://kops.uni-konstanz.de/handle/123456789/21204"/>
    <dcterms:issued>2008</dcterms:issued>
    <dc:creator>Wohlthat, Sören</dc:creator>
    <dcterms:bibliographicCitation>New Journal of Physics ; 10 (2008). - 125019</dcterms:bibliographicCitation>
    <dcterms:title>Cluster-based density-functional approach to quantum transport through molecular and atomic contacts</dcterms:title>
    <dc:creator>Häfner, Michael</dc:creator>
    <dc:contributor>Cuevas, Juan Carlos</dc:contributor>
    <dc:contributor>Huniar, Uwe</dc:contributor>
    <dc:creator>Cuevas, Juan Carlos</dc:creator>
    <dc:contributor>Schön, Gerd</dc:contributor>
    <dc:contributor>Viljas, Janne K.</dc:contributor>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2013-01-21T08:40:11Z</dc:date>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/21204/1/pauly_212041.pdf"/>
    <dc:language>eng</dc:language>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
  </rdf:Description>
</rdf:RDF>

Universitätsbibliographie

Nein