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dc.contributor.authorSANVITO, STEFANOen
dc.contributor.authorRUNGGER, IVANen
dc.date.accessioned2010-11-11T10:05:33Z
dc.date.available2010-11-11T10:05:33Z
dc.date.issued2010en
dc.date.submitted2010en
dc.identifier.citationZhang R, Ma G, Bai M, Sun L, Rungger I, Shen Z, Sanvito S, Hou S, Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions., Nanotechnology, 21, 15, 2010, 155203en
dc.identifier.issn0957-4484en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/41127
dc.descriptionPUBLISHEDen
dc.description.abstractThe low-bias transport properties of a single 1,4-phenylene diisocyanide (PDI) molecule connected to two platinum (Pt) electrodes are investigated using a self-consistent ab initio approach that combines the non-equilibrium Green?s function formalism with density functional theory. Our calculations demonstrate that the zero-bias conductance of an asymmetric Pt?PDI?Pt junction, where the PDI molecule is attached to the atop site at one Pt(111) electrode and to a Pt adatom at the other, is 2.6 ? 10? 2 G0 , in good agreement with the experimental value (3 ? 10? 2 G0 ) measured with break junctions. Although the highest occupied and the lowest unoccupied molecule orbitals in PDI are both ? -type, delocalized along the entire molecule, their electronic coupling with the highly conducting states of the Pt electrode is blocked at the atop site, leading to the small transmission. This indicates that more ef?cient electronic contacts are needed to fabricate molecular devices with a high conductance using Pt electrodes and aromatic isocyanides such as PDI.en
dc.description.sponsorshipThis project was supported by the National Natural Science Foundation of China (nos 60771002 and 60971002), the Ministry of Education (NCET-07-0014), the MOST of China (nos 2006CB932404 and 2007CB936204) and the CSC program of China. The Smeagol Project (SS) is sponsored by the Science Foundation of Ireland.en
dc.format.extent155203en
dc.language.isoenen
dc.relation.ispartofseriesNanotechnologyen
dc.relation.ispartofseries21en
dc.relation.ispartofseries15en
dc.rightsYen
dc.subjectAtomic, molecular and chemical physicsen
dc.subjectPt?PDI?Pt junctionen
dc.titleElectronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions.en
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.rssinternalid65092en
dc.identifier.doihttp://dx.doi.org/10.1088/0957-4484/21/15/155203en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://dx.doi.org/10.1088/0957-4484/21/15/155203en
dc.identifier.orcid_id0000-0002-1203-0077en


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