Molecular and electronic structure of electroactive self-assembled monolayers

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 rel...

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Autores principales: De Leo, L.P.M., De La Llave, E., Scherlis, D., Williams, F.J.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v138_n11_p_DeLeo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00219606_v138_n11_p_DeLeo2023-10-03T14:24:26Z Molecular and electronic structure of electroactive self-assembled monolayers De Leo, L.P.M. De La Llave, E. Scherlis, D. Williams, F.J. 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 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v138_n11_p_DeLeo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic 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
spellingShingle 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
De Leo, L.P.M.
De La Llave, E.
Scherlis, D.
Williams, F.J.
Molecular and electronic structure of electroactive self-assembled monolayers
topic_facet 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
description 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.
format JOUR
author De Leo, L.P.M.
De La Llave, E.
Scherlis, D.
Williams, F.J.
author_facet De Leo, L.P.M.
De La Llave, E.
Scherlis, D.
Williams, F.J.
author_sort De Leo, L.P.M.
title Molecular and electronic structure of electroactive self-assembled monolayers
title_short Molecular and electronic structure of electroactive self-assembled monolayers
title_full Molecular and electronic structure of electroactive self-assembled monolayers
title_fullStr Molecular and electronic structure of electroactive self-assembled monolayers
title_full_unstemmed Molecular and electronic structure of electroactive self-assembled monolayers
title_sort molecular and electronic structure of electroactive self-assembled monolayers
url http://hdl.handle.net/20.500.12110/paper_00219606_v138_n11_p_DeLeo
work_keys_str_mv AT deleolpm molecularandelectronicstructureofelectroactiveselfassembledmonolayers
AT delallavee molecularandelectronicstructureofelectroactiveselfassembledmonolayers
AT scherlisd molecularandelectronicstructureofelectroactiveselfassembledmonolayers
AT williamsfj molecularandelectronicstructureofelectroactiveselfassembledmonolayers
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