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

Author(s):

Rubén R. Ferradás, Santiago Marqués-González, Henrry M. Osorio, Jaime Ferrer, Pilar Cea, David C. Milan, Andrea Vezzoli, Simon J. Higgins, Richard J. Nichols, Paul J. Low, Víctor M. García-Suárez, Santiago Martín

Journal:

RSC Advances

Year:

2016

Volume:

Pages

75111-75121

DOI:

10.1039/c6ra15477h

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.

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