Abstract
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, kET, are determined following calculation of the electron transfer matrix element, VRP, 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 kET = 77.8 s-1 and kET = 1.3 × 10-9 s-1, in the case of the short and long organic-spacer, respectively.
| Original language | English |
|---|---|
| Article number | 1109 |
| Journal | Materials |
| Volume | 10 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 21 Sep 2017 |
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Keywords
- CDFT
- Electron transfer
- Ferrocene
- Marcus theory
ASJC Scopus subject areas
- Materials Science(all)
Cite this
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.
In: Materials, Vol. 10, No. 10, 1109, 21.09.2017.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Ferrocene molecular architectures grafted on Si(111)
T2 - A theoretical calculation of the standard oxidation potentials and electron transfer rate constant
AU - Fontanesi, Claudio
AU - Innocenti, Massimo
AU - Vanossi, Davide
AU - Da Como, Enrico
PY - 2017/9/21
Y1 - 2017/9/21
N2 - 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, kET, are determined following calculation of the electron transfer matrix element, VRP, 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 kET = 77.8 s-1 and kET = 1.3 × 10-9 s-1, in the case of the short and long organic-spacer, respectively.
AB - 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, kET, are determined following calculation of the electron transfer matrix element, VRP, 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 kET = 77.8 s-1 and kET = 1.3 × 10-9 s-1, in the case of the short and long organic-spacer, respectively.
KW - CDFT
KW - Electron transfer
KW - Ferrocene
KW - Marcus theory
UR - http://www.scopus.com/inward/record.url?scp=85029796444&partnerID=8YFLogxK
UR - http://dx.doi.org/10.3390/ma10101109
U2 - 10.3390/ma10101109
DO - 10.3390/ma10101109
M3 - Article
VL - 10
JO - Materials
JF - Materials
SN - 1996-1944
IS - 10
M1 - 1109
ER -