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Materials 2017, 10(10), 1109; doi:10.3390/ma10101109

Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant

Department of Engineering “Enzo Ferrari”, DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125 Modena, Italy
Department of Chemistry, University of Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Italy
Department of Chemical and Geological Sciences, DSCG, University of Modena and Reggio Emilia, via Campi 103, 41125 Modena, Italy
Department of Physics, University of Bath, Claverton Down, Bath BA2 7AY, UK
Authors to whom correspondence should be addressed.
Received: 5 August 2017 / Revised: 15 September 2017 / Accepted: 18 September 2017 / Published: 21 September 2017
(This article belongs to the Special Issue Organic Electrochromic Materials)
View Full-Text   |   Download PDF [2203 KB, uploaded 21 September 2017]   |  


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, k E T , are determined following calculation of the electron transfer matrix element, V R P , 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 k E T = 77.8 s 1 and k E T = 1.3 × 10 9 s 1 , in the case of the short and long organic-spacer, respectively. View Full-Text
Keywords: CDFT; electron transfer; ferrocene; Marcus theory CDFT; electron transfer; ferrocene; Marcus theory

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Fontanesi, C.; Innocenti, M.; Vanossi, D.; Da Como, E. Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant. Materials 2017, 10, 1109.

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