dc.contributor.author | RUNGGER, IVAN | en |
dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2015-01-12T15:24:19Z | |
dc.date.available | 2015-01-12T15:24:19Z | |
dc.date.issued | 2013 | en |
dc.date.submitted | 2013 | en |
dc.identifier.citation | French, W.R., Iacovella, C.R., Rungger, I., Souza, A.M., Sanvito, S., Cummings, P.T., Structural origins of conductance fluctuations in gold-thiolate molecular transport junctions, Journal of Physical Chemistry Letters, 4, 6, 2013, 887-891 | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.abstract | We report detailed atomistic simulations combined with high-fidelity conductance calculations
to probe the structural origins of conductance fluctuations in thermally evolving Aubenzene-1,4-dithiolate-Au
junctions. We compare the behavior of structurally ideal junctions
(electrodes with flat surfaces) to structurally realistic, experimentally representative junctions
resulting from break junction simulations. The enhanced mobility of metal atoms in structurally
realistic junctions results in significant changes to the magnitude and origin of the
conductance fluctuations. Fluctuations are larger by a factor of 2-3 in realistic junctions compared
to ideal junctions. Moreover, in junctions with highly deformed electrodes, the conductance
fluctuations arise primarily from changes in the Au geometry, in contrast to results for
junctions with non-deformed electrodes, where the conductance fluctuations are dominated by
changes in the molecule geometry. These results provide important guidance to experimentalists
developing strategies to control molecular conductance for device applications, and also to
theoreticians invoking simplified structural models of junctions to predict their behavior. | en |
dc.format.extent | 887-891 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Journal of Physical Chemistry Letters | en |
dc.relation.ispartofseries | 4 | en |
dc.relation.ispartofseries | 6 | en |
dc.rights | Y | en |
dc.subject | density functional theory | en |
dc.subject | molecular heterojunction electronics, | en |
dc.subject | electron transport | en |
dc.subject | molecular simulation | en |
dc.subject | gold nanowires | en |
dc.subject | benzenedithiol | en |
dc.subject | conductance calculations | en |
dc.subject | molecular transport junctions | en |
dc.title | Structural origins of conductance fluctuations in gold-thiolate molecular transport 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 | 86842 | en |
dc.identifier.doi | http://dx.doi.org/10.1021/jz4001104 | en |
dc.rights.ecaccessrights | openAccess | |
dc.identifier.uri | http://hdl.handle.net/2262/72988 | |