Finite-bias electronic transport of molecules in a water solution

Handle URI:
http://hdl.handle.net/10754/315774
Title:
Finite-bias electronic transport of molecules in a water solution
Authors:
Rungger, Ivan; Chen, X.; Sanvito, Stefano; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Rungger I, Chen X, Schwingenschlögl U, Sanvito S (2010) Finite-bias electronic transport of molecules in a water solution. Phys Rev B 81. doi:10.1103/PhysRevB.81.235407.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
4-Jun-2010
DOI:
10.1103/PhysRevB.81.235407
ARXIV:
arXiv:1002.0226
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.81.235407; http://arxiv.org/abs/1002.0226
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorRungger, Ivanen
dc.contributor.authorChen, X.en
dc.contributor.authorSanvito, Stefanoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:09:44Z-
dc.date.available2014-04-13T14:09:44Z-
dc.date.issued2010-06-04en
dc.identifier.citationRungger I, Chen X, Schwingenschlögl U, Sanvito S (2010) Finite-bias electronic transport of molecules in a water solution. Phys Rev B 81. doi:10.1103/PhysRevB.81.235407.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.81.235407en
dc.identifier.urihttp://hdl.handle.net/10754/315774en
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.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.81.235407en
dc.relation.urlhttp://arxiv.org/abs/1002.0226en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleFinite-bias electronic transport of molecules in a water solutionen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionSchool of Physics and CRANN, Trinity College, Dublin 2, Irelanden
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
dc.identifier.arxividarXiv:1002.0226en
kaust.authorSchwingenschlögl, Udoen
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