dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2017-01-13T11:20:24Z | |
dc.date.available | 2017-01-13T11:20:24Z | |
dc.date.issued | 2016 | en |
dc.date.submitted | 2016 | en |
dc.identifier.citation | Bai M, Cucinotta C.S, Jiang Z, Wang H, Wang Y, Rungger I, Sanvito S, Hou S, Current-induced phonon renormalization in molecular junctions, Physical Review B - Condensed Matter and Materials Physics, 94, 3, 2016, 035411- | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description | Export Date: 5 January 2017 | en |
dc.description.abstract | We explain how the electrical current flow in a molecular junction can modify the vibrational spectrum
of the molecule by renormalizing its normal modes of oscillations. This is demonstrated with first-principles
self-consistent transport theory, where the current-induced forces are evaluated from the expectation value of the
ionic momentum operator. We explore here the case of H
2
sandwiched between two Au electrodes and show that
the current produces stiffening of the transverse translational and rotational modes and softening of the stretching
modes along the current direction. Such behavior is understood in terms of charge redistribution, potential drop,
and elasticity changes as a function of the current. | en |
dc.description.sponsorship | This project was supported by the National Natural Sci-
ence Foundation of China (Grants No. 61321001 and No.
61271050) and the Ministry of Science and Technology
of China (Grant No. 2013CB933404). S.S. acknowledges
additional funding support from the European Research
Council (“quantitative electron and spin transport theory for
organic crystals based devices” QUEST project, Project No.
307891). I.R. thanks the European Union for financial support
through the FP7 Project No. 618082 ACMOL. Computational
resources were provided by the Trinity Centre for High
Performance Computing (TCHPC) and the Irish Centre for
High-End Computing (ICHEC). | en |
dc.format.extent | 035411 | en |
dc.relation.ispartofseries | Physical Review B - Condensed Matter and Materials Physics | en |
dc.relation.ispartofseries | 94 | en |
dc.relation.ispartofseries | 3 | en |
dc.rights | Y | en |
dc.subject | molecular junction | en |
dc.subject.lcsh | molecular junction | en |
dc.title | Current-induced phonon renormalization in molecular junctions | en |
dc.type | Journal Article | 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 | 141050 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.94.035411 | en |
dc.rights.ecaccessrights | openAccess | |
dc.identifier.rssuri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84978386184&doi=10.1103%2fPhysRevB.94.035411&partnerID=40&md5=448a6d105e7b52c09093127e0e63674f | en |
dc.identifier.orcid_id | 0000-0002-1203-0077 | en |
dc.contributor.sponsor | European Union Framework Programme 7 (FP7) | en |
dc.contributor.sponsorGrantNumber | 618082 ACMOL | en |
dc.identifier.uri | http://hdl.handle.net/2262/78721 | |