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Enhanced coupling through π-stacking in imidazole-based molecular junctions

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Abstract

We demonstrate that imidazole based π–π stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations. We first characterize an imidazole-gold contact by measuring the conductance of imidazolyl-terminated alkanes (im-N-im, N = 3–6). We show that the conductance of these alkanes decays exponentially with increasing length, indicating that the mechanism for electron transport is through tunneling or super-exchange. We also reveal that π–π stacked dimers can be formed between imidazoles and have better coupling than through-bond tunneling. These experimental results are rationalized by calculations of molecular junction transmission using non-equilibrium Green's function formalism. This study verifies the capability of imidazole as a Au-binding ligand to form stable single- and π-stacked molecule junctions at room temperature.

Graphical abstract: Enhanced coupling through π-stacking in imidazole-based molecular junctions

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Publication details

The article was received on 27 Jul 2019, accepted on 16 Sep 2019 and first published on 16 Sep 2019


Article type: Edge Article
DOI: 10.1039/C9SC03760H
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    Enhanced coupling through π-stacking in imidazole-based molecular junctions

    T. Fu, S. Smith, M. Camarasa-Gómez, X. Yu, J. Xue, C. Nuckolls, F. Evers, L. Venkataraman and S. Wei, Chem. Sci., 2019, Advance Article , DOI: 10.1039/C9SC03760H

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