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Enhanced coupling through π-stacking in imidazole-based molecular junctions
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 conta...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6979055/ https://www.ncbi.nlm.nih.gov/pubmed/32055356 http://dx.doi.org/10.1039/c9sc03760h |
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author | Fu, Tianren Smith, Shanelle Camarasa-Gómez, María Yu, Xiaofang Xue, Jiayi Nuckolls, Colin Evers, Ferdinand Venkataraman, Latha Wei, Sujun |
author_facet | Fu, Tianren Smith, Shanelle Camarasa-Gómez, María Yu, Xiaofang Xue, Jiayi Nuckolls, Colin Evers, Ferdinand Venkataraman, Latha Wei, Sujun |
author_sort | Fu, Tianren |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6979055 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-69790552020-02-13 Enhanced coupling through π-stacking in imidazole-based molecular junctions Fu, Tianren Smith, Shanelle Camarasa-Gómez, María Yu, Xiaofang Xue, Jiayi Nuckolls, Colin Evers, Ferdinand Venkataraman, Latha Wei, Sujun Chem Sci Chemistry 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. Royal Society of Chemistry 2019-09-16 /pmc/articles/PMC6979055/ /pubmed/32055356 http://dx.doi.org/10.1039/c9sc03760h Text en This journal is © The Royal Society of Chemistry 2019 http://creativecommons.org/licenses/by-nc/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported Licence (CC BY-NC 3.0) |
spellingShingle | Chemistry Fu, Tianren Smith, Shanelle Camarasa-Gómez, María Yu, Xiaofang Xue, Jiayi Nuckolls, Colin Evers, Ferdinand Venkataraman, Latha Wei, Sujun Enhanced coupling through π-stacking in imidazole-based molecular junctions |
title | Enhanced coupling through π-stacking in imidazole-based molecular junctions
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title_full | Enhanced coupling through π-stacking in imidazole-based molecular junctions
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title_fullStr | Enhanced coupling through π-stacking in imidazole-based molecular junctions
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title_full_unstemmed | Enhanced coupling through π-stacking in imidazole-based molecular junctions
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title_short | Enhanced coupling through π-stacking in imidazole-based molecular junctions
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title_sort | enhanced coupling through π-stacking in imidazole-based molecular junctions |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6979055/ https://www.ncbi.nlm.nih.gov/pubmed/32055356 http://dx.doi.org/10.1039/c9sc03760h |
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