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