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Issue 43, 2019
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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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Supplementary files

Article information


Submitted
27 Jul 2019
Accepted
16 Sep 2019
First published
16 Sep 2019

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2019,10, 9998-10002
Article type
Edge Article

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, 10, 9998
DOI: 10.1039/C9SC03760H

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