Next Article in Journal
Novel Self-Assembly-Induced Gelation for Nanofibrous Collagen/Hydroxyapatite Composite Microspheres
Next Article in Special Issue
All-in-One Gel-Based Electrochromic Devices: Strengths and Recent Developments
Previous Article in Journal
Surface Modification of Polymer Substrates for Biomedical Applications
Previous Article in Special Issue
Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems
Open AccessFeature PaperArticle

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

1
Department of Engineering “Enzo Ferrari”, DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125 Modena, Italy
2
Department of Chemistry, University of Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Italy
3
Department of Chemical and Geological Sciences, DSCG, University of Modena and Reggio Emilia, via Campi 103, 41125 Modena, Italy
4
Department of Physics, University of Bath, Claverton Down, Bath BA2 7AY, UK
*
Authors to whom correspondence should be addressed.
Materials 2017, 10(10), 1109; https://doi.org/10.3390/ma10101109
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)
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
Show Figures

Figure 1

MDPI and ACS Style

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop