Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime

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Standard

Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime. / Prestholm, Idunn; Olsen, Stine Tetzschner; Hansen, Thorsten; Mikkelsen, Kurt Valentin.

I: Chemical Engineering & Process Techniques, Bind 7, Nr. 1, 1064, 2022.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Prestholm, I, Olsen, ST, Hansen, T & Mikkelsen, KV 2022, 'Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime', Chemical Engineering & Process Techniques, bind 7, nr. 1, 1064. https://doi.org/10.47739/2333-6633/1064

APA

Prestholm, I., Olsen, S. T., Hansen, T., & Mikkelsen, K. V. (2022). Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime. Chemical Engineering & Process Techniques, 7(1), [1064]. https://doi.org/10.47739/2333-6633/1064

Vancouver

Prestholm I, Olsen ST, Hansen T, Mikkelsen KV. Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime. Chemical Engineering & Process Techniques. 2022;7(1). 1064. https://doi.org/10.47739/2333-6633/1064

Author

Prestholm, Idunn ; Olsen, Stine Tetzschner ; Hansen, Thorsten ; Mikkelsen, Kurt Valentin. / Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime. I: Chemical Engineering & Process Techniques. 2022 ; Bind 7, Nr. 1.

Bibtex

@article{9b3d9b8cee08455297037057cc333b6c,
title = "Theoretical Investigation of OPV5{\textquoteright}s Transport Properties in the Coulomb Blockade Regime",
abstract = "Recent knowledge of the details of molecular transistors provides the basis for investigating the electrochemistry of single molecules. Exploration of the harlequin patterns of the Coulomb blockade diamonds of molecules is a path for obtaining knowledge of the redox chemistry of single molecules. A combined QM/ MM method is used to calculate the properties of a paraphenylenevinylene oligomer, OPV5, in a gold junction. Subsequent construction of the Coulomb blockade diamonds is performed based on a simplified theoretical description of the experimental set-up. The theoretical investigations provide knowledge about the actual molecular structure and orientation between the two electrodes. Moreover, the study reflects the strength of the fast, and simple, QM/MM approach, by producing results that are comparable to what is measured experi- mentally. The single molecule redox chemistry of the OPV5 molecule is discussed based on the calculations, and compared to experiment. The study show evident resemblance to experiment. Furthermore, it reveals chemical changes of OPV5 when OPV5 is exposed to high voltages.",
author = "Idunn Prestholm and Olsen, {Stine Tetzschner} and Thorsten Hansen and Mikkelsen, {Kurt Valentin}",
year = "2022",
doi = "10.47739/2333-6633/1064",
language = "English",
volume = "7",
journal = "Chemical Engineering & Process Techniques",
issn = "2333-6633",
publisher = "JSciMed Central",
number = "1",

}

RIS

TY - JOUR

T1 - Theoretical Investigation of OPV5’s Transport Properties in the Coulomb Blockade Regime

AU - Prestholm, Idunn

AU - Olsen, Stine Tetzschner

AU - Hansen, Thorsten

AU - Mikkelsen, Kurt Valentin

PY - 2022

Y1 - 2022

N2 - Recent knowledge of the details of molecular transistors provides the basis for investigating the electrochemistry of single molecules. Exploration of the harlequin patterns of the Coulomb blockade diamonds of molecules is a path for obtaining knowledge of the redox chemistry of single molecules. A combined QM/ MM method is used to calculate the properties of a paraphenylenevinylene oligomer, OPV5, in a gold junction. Subsequent construction of the Coulomb blockade diamonds is performed based on a simplified theoretical description of the experimental set-up. The theoretical investigations provide knowledge about the actual molecular structure and orientation between the two electrodes. Moreover, the study reflects the strength of the fast, and simple, QM/MM approach, by producing results that are comparable to what is measured experi- mentally. The single molecule redox chemistry of the OPV5 molecule is discussed based on the calculations, and compared to experiment. The study show evident resemblance to experiment. Furthermore, it reveals chemical changes of OPV5 when OPV5 is exposed to high voltages.

AB - Recent knowledge of the details of molecular transistors provides the basis for investigating the electrochemistry of single molecules. Exploration of the harlequin patterns of the Coulomb blockade diamonds of molecules is a path for obtaining knowledge of the redox chemistry of single molecules. A combined QM/ MM method is used to calculate the properties of a paraphenylenevinylene oligomer, OPV5, in a gold junction. Subsequent construction of the Coulomb blockade diamonds is performed based on a simplified theoretical description of the experimental set-up. The theoretical investigations provide knowledge about the actual molecular structure and orientation between the two electrodes. Moreover, the study reflects the strength of the fast, and simple, QM/MM approach, by producing results that are comparable to what is measured experi- mentally. The single molecule redox chemistry of the OPV5 molecule is discussed based on the calculations, and compared to experiment. The study show evident resemblance to experiment. Furthermore, it reveals chemical changes of OPV5 when OPV5 is exposed to high voltages.

U2 - 10.47739/2333-6633/1064

DO - 10.47739/2333-6633/1064

M3 - Journal article

VL - 7

JO - Chemical Engineering & Process Techniques

JF - Chemical Engineering & Process Techniques

SN - 2333-6633

IS - 1

M1 - 1064

ER -

ID: 338535187