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dc.contributor.authorHeimel, Georgen_US
dc.contributor.authorRomaner, Lorenzen_US
dc.contributor.authorZojer, Egberten_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2013-01-10T14:31:19Z
dc.date.available2013-01-10T14:31:19Z
dc.date.issued2006-05
dc.identifier.citationHeimel, G.; Romaner, L.; Bredas, Jean-Luc and Zojer, Egbert, "Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold," Physical Review Letters, 96, 19, (May 19 2006).en_US
dc.identifier.issn0031-9007 (print)
dc.identifier.issn1079-7114 (online)
dc.identifier.urihttp://hdl.handle.net/1853/45729
dc.description© 2006 American Physical Society. The electronic version of this article is the complete one and can be found online at: http://link.aps.org/doi/10.1103/PhysRevLett.96.196806en_US
dc.descriptionDOI: 10.1103/PhysRevLett.96.196806en_US
dc.description.abstractThe energetics at the interfaces between metal and monolayers of covalently bound organic molecules is studied theoretically. Despite the molecules under consideration displaying very different frontier orbital energies, the highest occupied molecular levels are found to be pinned at a constant energy offset with respect to the metal Fermi level. In contrast, the molecular properties strongly impact the metal work function. These interfacial phenomena are rationalized in terms of charge fluctuations and electrostatics at the atomic length scale as determined by first-principles calculations.en_US
dc.language.isoen_USen_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectAdsorptionen_US
dc.subjectDensity functional theoryen_US
dc.subjectOrganic moleculesen_US
dc.subjectWork functionen_US
dc.titleInterface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on golden_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.publisher.originalAmerican Physical Societyen_US
dc.identifier.doi10.1103/PhysRevLett.96.196806en_US


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