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Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method

[Image: see text] We explore the merits of neural network boosted, principal-component-projection-based, unsupervised data classification in single-molecule break junction measurements, demonstrating that this method identifies highly relevant trace classes according to the well-defined and well-vis...

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Autores principales: Balogh, Z., Mezei, G., Tenk, N., Magyarkuti, A., Halbritter, A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10258846/
https://www.ncbi.nlm.nih.gov/pubmed/37249493
http://dx.doi.org/10.1021/acs.jpclett.3c00677
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author Balogh, Z.
Mezei, G.
Tenk, N.
Magyarkuti, A.
Halbritter, A.
author_facet Balogh, Z.
Mezei, G.
Tenk, N.
Magyarkuti, A.
Halbritter, A.
author_sort Balogh, Z.
collection PubMed
description [Image: see text] We explore the merits of neural network boosted, principal-component-projection-based, unsupervised data classification in single-molecule break junction measurements, demonstrating that this method identifies highly relevant trace classes according to the well-defined and well-visualized internal correlations of the data set. To this end, we investigate single-molecule structures exhibiting double molecular configurations, exploring the role of the leading principal components in the identification of alternative junction evolution trajectories. We show how the proper principal component projections can be applied to separately analyze the high- or low-conductance molecular configurations, which we exploit in 1/f-type noise measurements on bipyridine molecules. This approach untangles the unclear noise evolution of the entire data set, identifying the coupling of the aromatic ring to the electrodes through the π orbitals in two distinct conductance regions, and its subsequent uncoupling as these configurations are stretched.
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spelling pubmed-102588462023-06-13 Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method Balogh, Z. Mezei, G. Tenk, N. Magyarkuti, A. Halbritter, A. J Phys Chem Lett [Image: see text] We explore the merits of neural network boosted, principal-component-projection-based, unsupervised data classification in single-molecule break junction measurements, demonstrating that this method identifies highly relevant trace classes according to the well-defined and well-visualized internal correlations of the data set. To this end, we investigate single-molecule structures exhibiting double molecular configurations, exploring the role of the leading principal components in the identification of alternative junction evolution trajectories. We show how the proper principal component projections can be applied to separately analyze the high- or low-conductance molecular configurations, which we exploit in 1/f-type noise measurements on bipyridine molecules. This approach untangles the unclear noise evolution of the entire data set, identifying the coupling of the aromatic ring to the electrodes through the π orbitals in two distinct conductance regions, and its subsequent uncoupling as these configurations are stretched. American Chemical Society 2023-05-30 /pmc/articles/PMC10258846/ /pubmed/37249493 http://dx.doi.org/10.1021/acs.jpclett.3c00677 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Balogh, Z.
Mezei, G.
Tenk, N.
Magyarkuti, A.
Halbritter, A.
Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method
title Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method
title_full Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method
title_fullStr Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method
title_full_unstemmed Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method
title_short Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method
title_sort configuration-specific insight into single-molecule conductance and noise data revealed by the principal component projection method
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10258846/
https://www.ncbi.nlm.nih.gov/pubmed/37249493
http://dx.doi.org/10.1021/acs.jpclett.3c00677
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