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Title

Low variability of single-molecule conductance assisted by bulky metal-molecule contacts

AuthorsFerradás, R. ; Marqués-González, Santiago; Osorio, Henrry M.; Ferrer, Jaime ; Cea, Pilar; Milan, David C.; Vezzoli, Andrea; Higgins, Simon J.; Nichols, Richard J.; Low, Paul J.; García-Suárez, Víctor M. ; Martín, Santiago
Issue Date2016
PublisherRoyal Society of Chemistry
CitationRSC Advances 6(79): 75111-75121 (2016)
AbstractA detailed study of the trimethylsilylethynyl moiety, –C[triple bond]CSiMe3 (TMSE) , as an anchoring group in metalmoleculemetal junctions, using a combination of experiment and density functional theory is presented. It is shown that the TMSE anchoring group provides improved control over the molecule-substrate arrangement within metalmoleculemetal junctions, with the steric bulk of the methyl groups limiting the number of highly transmissive binding sites at the electrode surface, resulting in a single sharp peak in the conductance histograms recorded by both the in situ break junction and I(s) STM techniques. As a consequence of the low accessibility of the TMSE group to surface binding configurations of measurable conductance, only about 10% of gold break junction formation cycles result in the clear formation of molecular junctions in the experimental histograms. The DFT-computed transmission characteristics of junctions formed from the TMSE-contacted oligo(phenylene)ethynylene (OPE)-based molecules described here are dominated by tunneling effects through the highest-occupied molecular orbitals (HOMOs). This gives rise to similar conductance characteristics in these TMSE-contacted systems as found in low conductance-type junctions based on comparably structured OPE-derivatives with amine-contacts that also conduct through HOMO-based channels.
Publisher version (URL)https://doi.org/10.1039/c6ra15477h
URIhttp://hdl.handle.net/10261/148368
Identifiersdoi: 10.1039/c6ra15477h
e-issn: 2046-2069
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