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Abstract:

Self-assembled monolayers (SAMs) containing electroactive functional groups are excellent model systems for the formation of electronic devices by self-assembly. In particular ferrocene-terminated alkanethiol SAMs have been extensively studied in the past. However, there are still open questions related with their electronic structure including the influence of the ferrocene group in the SAM-induced work function changes of the underlying metal. We have thus carried out a thorough experimental and theoretical investigation in order to determine the molecular and electronic structure of ferrocene-terminated alkanethiol SAMs on Au surfaces. In agreement with previous studies we found that the Fc-containing alkanethiol molecules adsorb forming a thiolate bond with the Au surface with a molecular geometry 30° tilted with respect to the surface normal. Measured surface coverages indicate the formation of a compact monolayer. We found for the first time that the ferrocene group has little influence on the observed work function decrease which is largely determined by the alkanethiol. Furthermore, the ferrocene moiety lies 14 Å above the metal surface covalently bonded to the alkanethiol SAM and its HOMO is located at -1.6 eV below the Fermi level. Our results provide new valuable insight into the molecular and electronic structure of electroactive SAMs which are of fundamental importance in the field of molecular electronics. © 2013 American Institute of Physics.

Registro:

Documento: Artículo
Título:Molecular and electronic structure of electroactive self-assembled monolayers
Autor:De Leo, L.P.M.; De La Llave, E.; Scherlis, D.; Williams, F.J.
Filiación:Departamento de Química Inorgánica, Analítica y Química-Física, INQUIMAE-CONICET, Universidad de Buenos Aires, Buenos Aires C1428EHA, Argentina
Palabras clave:Alkanethiol molecules; Compact monolayers; Covalently bonded; Electroactive self-assembled monolayers; Electronic device; Molecular geometries; Theoretical investigations; Work function change; Functional groups; Molecular electronics; Organometallics; Self assembled monolayers; Work function; Electronic structure
Año:2013
Volumen:138
Número:11
DOI: http://dx.doi.org/10.1063/1.4795575
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v138_n11_p_DeLeo

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Citas:

---------- APA ----------
De Leo, L.P.M., De La Llave, E., Scherlis, D. & Williams, F.J. (2013) . Molecular and electronic structure of electroactive self-assembled monolayers. Journal of Chemical Physics, 138(11).
http://dx.doi.org/10.1063/1.4795575
---------- CHICAGO ----------
De Leo, L.P.M., De La Llave, E., Scherlis, D., Williams, F.J. "Molecular and electronic structure of electroactive self-assembled monolayers" . Journal of Chemical Physics 138, no. 11 (2013).
http://dx.doi.org/10.1063/1.4795575
---------- MLA ----------
De Leo, L.P.M., De La Llave, E., Scherlis, D., Williams, F.J. "Molecular and electronic structure of electroactive self-assembled monolayers" . Journal of Chemical Physics, vol. 138, no. 11, 2013.
http://dx.doi.org/10.1063/1.4795575
---------- VANCOUVER ----------
De Leo, L.P.M., De La Llave, E., Scherlis, D., Williams, F.J. Molecular and electronic structure of electroactive self-assembled monolayers. J Chem Phys. 2013;138(11).
http://dx.doi.org/10.1063/1.4795575