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dc.contributor.authorSANVITO, STEFANOen
dc.contributor.authorRUNGGER, IVANen
dc.contributor.authorCHEN, XIHUAen
dc.date.accessioned2010-07-13T14:40:13Z
dc.date.available2010-07-13T14:40:13Z
dc.date.issued2010en
dc.date.submitted2010en
dc.identifier.citationI. Rungger, X. Chen, U. Schwingenschlögl, and S. Sanvito, Finite-bias electronic transport of molecules in a water solution, Physical Review B, 81, 2010, 235407en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/40281
dc.descriptionPUBLISHEDen
dc.description.abstractThe effects of water wetting conditions on the transport properties of molecular nanojunctions are investigated theoretically by using a combination of empirical-potential molecular-dynamics and first-principles electronic-transport calculations. These are at the level of the nonequilibrium Green?s-function method implemented for self-interaction corrected density-functional theory. We find that water effectively produces electrostatic gating to the molecular junction with a gating potential determined by the time-averaged water dipole field. Such a field is large for the polar benzene-dithiol molecule, resulting in a transmission spectrum shifted by about 0.6 eV with respect to that of the dry junction. The situation is drastically different for carbon nanotubes CNTs . In fact, because of their hydrophobic nature the gating is almost negligible so that the average transmission spectrum of wet Au/CNT/Au junctions is essentially the same as that in dry conditions. This suggests that CNTs can be used as molecular interconnects also in water-wet situations, for instance, as tips for scanning tunnel microscopy in solution or in biological sensors.en
dc.description.sponsorshipThis work is sponsored by Science Foundation of Ireland Grants No. 07/RFP/PHYF235 and No. 07/IN.1/I945 and by the EU FP7 NANODNA . Computational resources have been provided by KAUST. We thank C. D. Pemmaraju for useful discussions.en
dc.format.extent235407en
dc.language.isoenen
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseries81en
dc.rightsYen
dc.subjectPhysicsen
dc.subjectmolecular nanojunctionsen
dc.titleFinite-bias electronic transport of molecules in a water solutionen
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.rssinternalid67393en
dc.rights.ecaccessrightsOpenAccess
dc.contributor.sponsorGrantNumber331952
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://dx.doi.org/10.1103/PhysRevB.81.235407en


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