dc.contributor.author | SANVITO, STEFANO | en |
dc.contributor.author | RUNGGER, IVAN | en |
dc.contributor.author | CHEN, XIHUA | en |
dc.date.accessioned | 2010-07-13T14:40:13Z | |
dc.date.available | 2010-07-13T14:40:13Z | |
dc.date.issued | 2010 | en |
dc.date.submitted | 2010 | en |
dc.identifier.citation | I. Rungger, X. Chen, U. Schwingenschlögl, and S. Sanvito, Finite-bias electronic transport of molecules in a water solution, Physical Review B, 81, 2010, 235407 | en |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/40281 | |
dc.description | PUBLISHED | en |
dc.description.abstract | The 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.sponsorship | This 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.extent | 235407 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B | en |
dc.relation.ispartofseries | 81 | en |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.subject | molecular nanojunctions | en |
dc.title | Finite-bias electronic transport of molecules in a water solution | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 67393 | en |
dc.rights.ecaccessrights | OpenAccess | |
dc.contributor.sponsorGrantNumber | 331952 | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.rssuri | http://dx.doi.org/10.1103/PhysRevB.81.235407 | en |