Balogh, Zoltán and Mezei, Gréta and Tenk, N. and Magyarkuti, András and Halbritter, András Ernő (2023) Configuration-Specific Insight into Single-Molecule Conductance and Noise Data Revealed by the Principal Component Projection Method. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 14 (22). pp. 5109-5118. ISSN 1948-7185
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Abstract
We explore the merits of neural network boosted, principal-component-projection-based,unsupervised data classification in single-molecule break junctionmeasurements, demonstrating that this method identifies highly relevanttrace classes according to the well-defined and well-visualized internalcorrelations of the data set. To this end, we investigate single-moleculestructures exhibiting double molecular configurations, exploring therole of the leading principal components in the identification ofalternative junction evolution trajectories. We show how the properprincipal component projections can be applied to separately analyzethe high- or low-conductance molecular configurations, which we exploitin 1/f-type noise measurements on bipyridine molecules. This approachuntangles the unclear noise evolution of the entire data set, identifyingthe coupling of the aromatic ring to the electrodes through the pi orbitals in two distinct conductance regions, and its subsequent uncouplingas these configurations are stretched.
| Item Type: | Article |
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| Additional Information: | Funding Agency and Grant Number: Ministry of Culture and Innovation; National Research, Development and Innovation Office [TKP2021-NVA-02]; NKFI [K143169]; Bolyai Janos Research Scholarship of the Hungarian Academy of Sciences [UNKP-22-5]; New National Excellence Program of the Ministry of Culture and Innovation from the source of the National Research, Development, and Innovation Fund Funding text: The authors acknowledge useful discussion with Latha Venkataraman on the basics of noise analysis, and with Gemma C. Solomon, Joseph M. Hamill, William Bro-Jorgensen, and Kasper P. Lauritzen on machine-learning-based data analysis methods. This research was funded by the Ministry of Culture and Innovation and the National Research, Development and Innovation Office under Grant No. TKP2021-NVA-02 and the NKFI K143169 grant. Z.B. acknowledges the support of the Bolyai Janos Research Scholarship of the Hungarian Academy of Sciences and the UNKP-22-5 New National Excellence Program of the Ministry of Culture and Innovation from the source of the National Research, Development, and Innovation Fund. |
| Uncontrolled Keywords: | Chemistry, Physical; JUNCTIONS; SHOT-NOISE; THERMOPOWER; Materials Science, Multidisciplinary; Nanoscience & Nanotechnology; |
| Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| SWORD Depositor: | MTMT SWORD |
| Depositing User: | MTMT SWORD |
| Date Deposited: | 22 Sep 2023 11:24 |
| Last Modified: | 22 Sep 2023 11:24 |
| URI: | http://real.mtak.hu/id/eprint/174512 |
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