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dc.contributor.authorSANVITO, STEFANO
dc.date.accessioned2015-05-06T11:37:11Z
dc.date.available2015-05-06T11:37:11Z
dc.date.issued2014
dc.date.submitted2014en
dc.identifier.citationKonstantinos Gkionis, Joshua T. Obodo, Clotilde Cucinotta, Stefano Sanvito, and Udo Schwingenschlogl, Molecular dynamics investigation of carbon nanotube junctions in non-aqueoussolutions, Journal Of Material Chemistry A, 2, 2014, 16498-en
dc.identifier.otherY
dc.identifier.urihttp://hdl.handle.net/2262/73855
dc.descriptionPUBLISHEDen
dc.description.abstractThe properties of liquids in a confined environment are known to differ from those in the bulk. Extending this knowledge to geometries defined by two metallic layers in contact with the ends of a carbon nanotube is important for describing a large class of nanodevices that operate in non-aqueous environments. Here we report a series of classical molecular dynamics simulations for gold-electrode junctions in acetone, cyclohexane and N,N-dimethylformamide solutions and analyze the structure and the dynamics of the solvents in different regions of the nanojunction. The presence of the nanotube has little effect on the ordering of the solvents along its axis, while in the transversal direction deviations are observed. Importantly, the orientational dynamics of the solvents at the electrode–nanotube interface differ dramatically from that found when only the electrodes are present.en
dc.format.extent16498en
dc.language.isoenen
dc.relation.ispartofseriesJournal Of Material Chemistry A;
dc.relation.ispartofseries2;
dc.rightsYen
dc.subjectCarbon nanotubeen
dc.titleMolecular dynamics investigation of carbon nanotube junctions in non-aqueoussolutionsen
dc.typeJournal Articleen
dc.contributor.sponsorOtheren
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitos
dc.identifier.rssinternalid99925
dc.rights.ecaccessrightsopenAccess
dc.contributor.sponsorGrantNumberFIC/2010/08en


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