| Full text | |
| Author(s): |
Lima, Filipe C. D. A.
[1]
;
Calzolari, Arrigo
[2]
;
Caldas, Marilia J.
[1]
;
Iost, Rodrigo M.
[3]
;
Crespilho, Frank N.
[3]
;
Petrilli, Helena M.
[1]
Total Authors: 6
|
| Affiliation: | [1] Univ Sao Paulo, Inst Fis, Dept Fis Mat & Mecan, BR-05508090 Sao Paulo - Brazil
[2] CNR, NANO Ist Nanosci, Natl Ctr S3, I-41125 Modena - Italy
[3] Univ Sao Paulo, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry C; v. 118, n. 40, p. 23111-23116, OCT 9 2014. |
| Web of Science Citations: | 9 |
| Abstract | |
The electron transfer mechanism for the prototypical system ferrocenoyl -glycylcystamine (Fc-Gly-CSA) on Au(111) is investigated within the framework of density functional theory. Different Fc-Gly-CSA/Au systems, including the explicit methanol solvend and sodium perchlorate counterion, are studied. As seen from the partial density of states, electronic contributions close to the fermi energy are found to derive only from the ferrocene units and gold atoms, while the contributions from electronic states located on the molecular spacers (Gly-CSA) are detected at lower energies, with or without the effects of the environment. These results strongly indicate a direct ferrocene-to-gold tunneling as the electron transfer mechanism across the interface. (AU) | |
| FAPESP's process: | 12/02326-8 - Computational modeling of solid-molecule interaction in systems with nanotechnology interests |
| Grantee: | Filipe Camargo Dalmatti Alves Lima |
| Support Opportunities: | Scholarships in Brazil - Doctorate |