Advanced simulation of conductance histograms validated through channel-sensitive experiments on indium nanojunctions.
Identifieur interne : 001606 ( Main/Exploration ); précédent : 001605; suivant : 001607Advanced simulation of conductance histograms validated through channel-sensitive experiments on indium nanojunctions.
Auteurs : RBID : pubmed:22243322Abstract
We demonstrate a self-contained methodology for predicting conductance histograms of atomic and molecular junctions. Fast classical molecular-dynamics simulations are combined with accurate density functional theory calculations predicting both quantum transport properties and molecular-dynamics force field parameters. The methodology is confronted with experiments on atomic-sized indium nanojunctions. Beside conductance histograms the distribution of individual channel transmission eigenvalues is also determined by fitting the superconducting subgap features in the I-V curves. The remarkable agreement in the evolution of the channel transmissions demonstrates that the simulated ruptures are able to reproduce a realistic statistical ensemble of contact configurations, whereas simulations on selected ideal geometries show strong deviations from the experimental observations.
PubMed: 22243322
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Advanced simulation of conductance histograms validated through channel-sensitive experiments on indium nanojunctions.</title><author><name sortKey="Makk, P" uniqKey="Makk P">P Makk</name><affiliation wicri:level="1"><nlm:affiliation>Department of Physics, Budapest University of Technology, Budapest, Hungary.</nlm:affiliation><country xml:lang="fr">Hongrie</country><wicri:regionArea>Department of Physics, Budapest University of Technology, Budapest</wicri:regionArea></affiliation></author><author><name sortKey="Visontai, D" uniqKey="Visontai D">D Visontai</name></author><author><name sortKey="Oroszl Ny, L" uniqKey="Oroszl Ny L">L Oroszlány</name></author><author><name sortKey="Manrique, D Zs" uniqKey="Manrique D">D Zs Manrique</name></author><author><name sortKey="Csonka, Sz" uniqKey="Csonka S">Sz Csonka</name></author><author><name sortKey="Cserti, J" uniqKey="Cserti J">J Cserti</name></author><author><name sortKey="Lambert, C" uniqKey="Lambert C">C Lambert</name></author><author><name sortKey="Halbritter, A" uniqKey="Halbritter A">A Halbritter</name></author></titleStmt><publicationStmt><date when="2011">2011</date><idno type="RBID">pubmed:22243322</idno><idno type="pmid">22243322</idno><idno type="wicri:Area/Main/Corpus">000F60</idno><idno type="wicri:Area/Main/Curation">000F60</idno><idno type="wicri:Area/Main/Exploration">001606</idno></publicationStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We demonstrate a self-contained methodology for predicting conductance histograms of atomic and molecular junctions. Fast classical molecular-dynamics simulations are combined with accurate density functional theory calculations predicting both quantum transport properties and molecular-dynamics force field parameters. The methodology is confronted with experiments on atomic-sized indium nanojunctions. Beside conductance histograms the distribution of individual channel transmission eigenvalues is also determined by fitting the superconducting subgap features in the I-V curves. The remarkable agreement in the evolution of the channel transmissions demonstrates that the simulated ruptures are able to reproduce a realistic statistical ensemble of contact configurations, whereas simulations on selected ideal geometries show strong deviations from the experimental observations.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="PubMed-not-MEDLINE"><PMID Version="1">22243322</PMID><DateCreated><Year>2012</Year><Month>01</Month><Day>16</Day></DateCreated><DateCompleted><Year>2012</Year><Month>03</Month><Day>25</Day></DateCompleted><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1079-7114</ISSN><JournalIssue CitedMedium="Internet"><Volume>107</Volume><Issue>27</Issue><PubDate><Year>2011</Year><Month>Dec</Month><Day>30</Day></PubDate></JournalIssue><Title>Physical review letters</Title><ISOAbbreviation>Phys. Rev. Lett.</ISOAbbreviation></Journal><ArticleTitle>Advanced simulation of conductance histograms validated through channel-sensitive experiments on indium nanojunctions.</ArticleTitle><Pagination><MedlinePgn>276801</MedlinePgn></Pagination><Abstract><AbstractText>We demonstrate a self-contained methodology for predicting conductance histograms of atomic and molecular junctions. Fast classical molecular-dynamics simulations are combined with accurate density functional theory calculations predicting both quantum transport properties and molecular-dynamics force field parameters. The methodology is confronted with experiments on atomic-sized indium nanojunctions. Beside conductance histograms the distribution of individual channel transmission eigenvalues is also determined by fitting the superconducting subgap features in the I-V curves. The remarkable agreement in the evolution of the channel transmissions demonstrates that the simulated ruptures are able to reproduce a realistic statistical ensemble of contact configurations, whereas simulations on selected ideal geometries show strong deviations from the experimental observations.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Makk</LastName><ForeName>P</ForeName><Initials>P</Initials><Affiliation>Department of Physics, Budapest University of Technology, Budapest, Hungary.</Affiliation></Author><Author ValidYN="Y"><LastName>Visontai</LastName><ForeName>D</ForeName><Initials>D</Initials></Author><Author ValidYN="Y"><LastName>Oroszlány</LastName><ForeName>L</ForeName><Initials>L</Initials></Author><Author ValidYN="Y"><LastName>Manrique</LastName><ForeName>D Zs</ForeName><Initials>DZ</Initials></Author><Author ValidYN="Y"><LastName>Csonka</LastName><ForeName>Sz</ForeName><Initials>S</Initials></Author><Author ValidYN="Y"><LastName>Cserti</LastName><ForeName>J</ForeName><Initials>J</Initials></Author><Author ValidYN="Y"><LastName>Lambert</LastName><ForeName>C</ForeName><Initials>C</Initials></Author><Author ValidYN="Y"><LastName>Halbritter</LastName><ForeName>A</ForeName><Initials>A</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType>Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2011</Year><Month>12</Month><Day>28</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>Phys Rev Lett</MedlineTA><NlmUniqueID>0401141</NlmUniqueID><ISSNLinking>0031-9007</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2011</Year><Month>7</Month><Day>26</Day></PubMedPubDate><PubMedPubDate PubStatus="aheadofprint"><Year>2011</Year><Month>12</Month><Day>28</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2012</Year><Month>1</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2012</Year><Month>1</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2012</Year><Month>1</Month><Day>17</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">22243322</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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