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Density Functional Theory Investigations of Ferrocene-Terminated Self-Assembled Monolayers: Electronic State Changes Induced by Electric Dipole Field of Coadsorbed Species
- Source :
- The Journal of Physical Chemistry C. 120:8684-8692
- Publication Year :
- 2016
- Publisher :
- American Chemical Society (ACS), 2016.
-
Abstract
- Ferrocene-terminated self-assembled monolayers (SAMs) have been widely studied in the past quarter century to reveal the electrochemical properties of chemically modified electrodes. It has been well-known that the formal potential of the system strongly depends on the local environment of the ferrocene moiety. Although electronic states of ferrocene-terminated SAMs should directly affect the electrochemical properties, knowledge concerning electronic structures with respect to different local environment is very limited. In this study, we performed density functional theory calculations of ferrocene-terminated SAMs with different coadsorbed species to reveal the relationship between the electronic structures and the local environment of ferrocene moieties. Depending on the local electrostatic potential, density of states derived from the highest-occupied molecular orbital (HOMO) and its vicinities (HOMO–1 and HOMO–2) of the ferrocene moiety were found to largely shift with respect to the electrode Fermi ...
- Subjects :
- 010304 chemical physics
Self-assembled monolayer
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
chemistry.chemical_compound
Dipole
General Energy
Ferrocene
chemistry
Computational chemistry
Chemical physics
0103 physical sciences
Monolayer
Density of states
Moiety
Molecular orbital
Density functional theory
Physical and Theoretical Chemistry
0210 nano-technology
Subjects
Details
- ISSN :
- 19327455 and 19327447
- Volume :
- 120
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry C
- Accession number :
- edsair.doi...........edb4369ed040596f9be39e3d899f94e6