dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2017-01-13T11:35:27Z | |
dc.date.available | 2017-01-13T11:35:27Z | |
dc.date.issued | 2016 | en |
dc.date.submitted | 2016 | en |
dc.identifier.citation | Jiang 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.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/78729 | |
dc.description | PUBLISHED | en |
dc.description | Export Date: 5 January 2017 | en |
dc.description.abstract | The 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 electrodes | en |
dc.description.sponsorship | his 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.extent | 044701 | en |
dc.relation.ispartofseries | Journal of Chemical Physics | en |
dc.relation.ispartofseries | 145 | en |
dc.relation.ispartofseries | 4 | en |
dc.rights | Y | en |
dc.subject | Cu electrodes | en |
dc.subject.lcsh | Cu electrodes | en |
dc.title | Effects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctions | 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 | 141047 | en |
dc.identifier.doi | http://dx.doi.org/10.1063/1.4959287 | en |
dc.rights.ecaccessrights | openAccess | |
dc.contributor.sponsorGrantNumber | 12 / RC / 2278 | en |
dc.identifier.rssuri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84979743052&doi=10.1063%2f1.4959287&partnerID=40&md5=b06db715cbd539bf0e0f20d4ac6e012b | en |
dc.identifier.orcid_id | 0000-0002-1203-0077 | en |