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Issue 79, 2016
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Low variability of single-molecule conductance assisted by bulky metal–molecule contacts

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Abstract

A detailed study of the trimethylsilylethynyl moiety, –C[triple bond, length as m-dash]CSiMe3 (TMSE), as an anchoring group in metal|molecule|metal 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 metal|molecule|metal 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.

Graphical abstract: Low variability of single-molecule conductance assisted by bulky metal–molecule contacts

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Publication details

The article was received on 14 Jun 2016, accepted on 04 Aug 2016 and first published on 04 Aug 2016


Article type: Paper
DOI: 10.1039/C6RA15477H
Citation: RSC Adv., 2016,6, 75111-75121
  • Open access: Creative Commons BY license
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    Low variability of single-molecule conductance assisted by bulky metal–molecule contacts

    R. R. Ferradás, S. Marqués-González, H. M. Osorio, J. Ferrer, P. Cea, D. C. Milan, A. Vezzoli, S. J. Higgins, R. J. Nichols, P. J. Low, V. M. García-Suárez and S. Martín, RSC Adv., 2016, 6, 75111
    DOI: 10.1039/C6RA15477H

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