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Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant
The standard oxidation potential and the electron transfer (ET) rate constants of two silicon-based hybrid interfaces, Si(111)/organic-spacer/Ferrocene, are theoretically calculated and assessed. The dynamics of the electrochemical driven ET process is modeled in terms of the classical donor/accepto...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5666915/ https://www.ncbi.nlm.nih.gov/pubmed/28934134 http://dx.doi.org/10.3390/ma10101109 |
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author | Fontanesi, Claudio Innocenti, Massimo Vanossi, Davide Da Como, Enrico |
author_facet | Fontanesi, Claudio Innocenti, Massimo Vanossi, Davide Da Como, Enrico |
author_sort | Fontanesi, Claudio |
collection | PubMed |
description | The standard oxidation potential and the electron transfer (ET) rate constants of two silicon-based hybrid interfaces, Si(111)/organic-spacer/Ferrocene, are theoretically calculated and assessed. The dynamics of the electrochemical driven ET process is modeled in terms of the classical donor/acceptor scheme within the framework of “Marcus theory”. The ET rate constants, [Formula: see text] , are determined following calculation of the electron transfer matrix element, [Formula: see text] , together with the knowledge of the energy of the neutral and charge separated systems. The recently introduced Constrained Density Functional Theory (CDFT) method is exploited to optimize the structure and determine the energy of the charge separated species. Calculated ET rate constants are [Formula: see text] and [Formula: see text] , in the case of the short and long organic-spacer, respectively. |
format | Online Article Text |
id | pubmed-5666915 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-56669152017-11-09 Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant Fontanesi, Claudio Innocenti, Massimo Vanossi, Davide Da Como, Enrico Materials (Basel) Article The standard oxidation potential and the electron transfer (ET) rate constants of two silicon-based hybrid interfaces, Si(111)/organic-spacer/Ferrocene, are theoretically calculated and assessed. The dynamics of the electrochemical driven ET process is modeled in terms of the classical donor/acceptor scheme within the framework of “Marcus theory”. The ET rate constants, [Formula: see text] , are determined following calculation of the electron transfer matrix element, [Formula: see text] , together with the knowledge of the energy of the neutral and charge separated systems. The recently introduced Constrained Density Functional Theory (CDFT) method is exploited to optimize the structure and determine the energy of the charge separated species. Calculated ET rate constants are [Formula: see text] and [Formula: see text] , in the case of the short and long organic-spacer, respectively. MDPI 2017-09-21 /pmc/articles/PMC5666915/ /pubmed/28934134 http://dx.doi.org/10.3390/ma10101109 Text en © 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Fontanesi, Claudio Innocenti, Massimo Vanossi, Davide Da Como, Enrico Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant |
title | Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant |
title_full | Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant |
title_fullStr | Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant |
title_full_unstemmed | Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant |
title_short | Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant |
title_sort | ferrocene molecular architectures grafted on si(111): a theoretical calculation of the standard oxidation potentials and electron transfer rate constant |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5666915/ https://www.ncbi.nlm.nih.gov/pubmed/28934134 http://dx.doi.org/10.3390/ma10101109 |
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