Show simple item record

dc.contributor.authorSANVITO, STEFANOen
dc.date.accessioned2017-01-13T11:35:27Z
dc.date.available2017-01-13T11:35:27Z
dc.date.issued2016en
dc.date.submitted2016en
dc.identifier.citationJiang Z, Wang H, Shen Z, Sanvito S, Hou S, Effects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctions, Journal of Chemical Physics, 145, 4, 2016, 044701-en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/78729
dc.descriptionPUBLISHEDen
dc.descriptionExport Date: 5 January 2017en
dc.description.abstractThe atomic structure and electronic transport properties of a single hydrogen molecule connected to both symmetric and asymmetric Cu electrodes are investigated by using the non-equilibrium Green’s function formalism combined with the density functional theory. Our calculations show that in symmetric Cu–H 2 –Cu junctions, the low-bias conductance drops rapidly upon stretching, while asymmetric ones present a low-bias conductance spanning the 0.2–0.3 G 0 interval for a wide range of electrode separations. This is in good agreement with experiments on Cu atomic contacts in a hydrogen environment. Furthermore, the distribution of the calculated vibrational energies of the two hydrogen atoms in the asymmetric Cu–H 2 –Cu junction is also consistent with experiments. These findings provide clear evidence for the formation of asymmetric Cu–H 2 –Cu molecular junctions in breaking Cu atomic contacts in the presence of hydrogen and are also helpful for the design of molec- ular devices with Cu electrodesen
dc.description.sponsorshiphis project was supported by the National Natural Science Foundation of China (Grant Nos. 61321001 and 61271050) and the MOST of China (Grant No. 2013CB933404). S.S. thanks additional funding support from the European Research Council (QUEST project) and by AMBER (Grant No. 12 / RC / 2278).en
dc.format.extent044701en
dc.relation.ispartofseriesJournal of Chemical Physicsen
dc.relation.ispartofseries145en
dc.relation.ispartofseries4en
dc.rightsYen
dc.subjectCu electrodesen
dc.subject.lcshCu electrodesen
dc.titleEffects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctionsen
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.rssinternalid141047en
dc.identifier.doihttp://dx.doi.org/10.1063/1.4959287en
dc.rights.ecaccessrightsopenAccess
dc.contributor.sponsorGrantNumber12 / RC / 2278en
dc.identifier.rssurihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84979743052&doi=10.1063%2f1.4959287&partnerID=40&md5=b06db715cbd539bf0e0f20d4ac6e012ben
dc.identifier.orcid_id0000-0002-1203-0077en


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record