Computational assignment of redox states to Coulomb blockade diamonds
(2014) In Physical Chemistry Chemical Physics 16(33). p.17473-17478- Abstract
- With the advent of molecular transistors, electrochemistry can now be studied at the single-molecule level. Experimentally, the redox chemistry of the molecule manifests itself as features in the observed Coulomb blockade diamonds. We present a simple theoretical method for explicit construction of the Coulomb blockade diamonds of a molecule. A combined quantum mechanical/molecular mechanical method is invoked to calculate redox energies and polarizabilities of the molecules, including the screening effect of the metal leads. This direct approach circumvents the need for explicit modelling of the gate electrode. From the calculated parameters the Coulomb blockade diamonds are constructed using simple theory. We offer a theoretical tool for... (More)
- With the advent of molecular transistors, electrochemistry can now be studied at the single-molecule level. Experimentally, the redox chemistry of the molecule manifests itself as features in the observed Coulomb blockade diamonds. We present a simple theoretical method for explicit construction of the Coulomb blockade diamonds of a molecule. A combined quantum mechanical/molecular mechanical method is invoked to calculate redox energies and polarizabilities of the molecules, including the screening effect of the metal leads. This direct approach circumvents the need for explicit modelling of the gate electrode. From the calculated parameters the Coulomb blockade diamonds are constructed using simple theory. We offer a theoretical tool for assignment of Coulomb blockade diamonds to specific redox states in particular, and a study of chemical details in the diamonds in general. With the ongoing experimental developments in molecular transistor experiments, our tool could find use in molecular electronics, electrochemistry, and electrocatalysis. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4717195
- author
- Olsen, Stine T. ; Arcisauskaite, Vaida ; Hansen, Thorsten LU ; Kongsted, Jacob and Mikkelsen, Kurt V.
- organization
- publishing date
- 2014
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Chemistry Chemical Physics
- volume
- 16
- issue
- 33
- pages
- 17473 - 17478
- publisher
- Royal Society of Chemistry
- external identifiers
-
- wos:000341064800011
- scopus:84905457600
- pmid:25020007
- ISSN
- 1463-9084
- DOI
- 10.1039/c4cp02055c
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 77017ec8-d607-4fcc-889e-0247af1da77e (old id 4717195)
- date added to LUP
- 2016-04-01 14:49:22
- date last changed
- 2022-01-28 02:42:22
@article{77017ec8-d607-4fcc-889e-0247af1da77e,
abstract = {{With the advent of molecular transistors, electrochemistry can now be studied at the single-molecule level. Experimentally, the redox chemistry of the molecule manifests itself as features in the observed Coulomb blockade diamonds. We present a simple theoretical method for explicit construction of the Coulomb blockade diamonds of a molecule. A combined quantum mechanical/molecular mechanical method is invoked to calculate redox energies and polarizabilities of the molecules, including the screening effect of the metal leads. This direct approach circumvents the need for explicit modelling of the gate electrode. From the calculated parameters the Coulomb blockade diamonds are constructed using simple theory. We offer a theoretical tool for assignment of Coulomb blockade diamonds to specific redox states in particular, and a study of chemical details in the diamonds in general. With the ongoing experimental developments in molecular transistor experiments, our tool could find use in molecular electronics, electrochemistry, and electrocatalysis.}},
author = {{Olsen, Stine T. and Arcisauskaite, Vaida and Hansen, Thorsten and Kongsted, Jacob and Mikkelsen, Kurt V.}},
issn = {{1463-9084}},
language = {{eng}},
number = {{33}},
pages = {{17473--17478}},
publisher = {{Royal Society of Chemistry}},
series = {{Physical Chemistry Chemical Physics}},
title = {{Computational assignment of redox states to Coulomb blockade diamonds}},
url = {{http://dx.doi.org/10.1039/c4cp02055c}},
doi = {{10.1039/c4cp02055c}},
volume = {{16}},
year = {{2014}},
}