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dc.contributor.author
de la Llave, Ezequiel Pablo
dc.contributor.author
Scherlis Perel, Damian Ariel
dc.date.available
2019-03-11T15:34:37Z
dc.date.issued
2010-01
dc.identifier.citation
de la Llave, Ezequiel Pablo; Scherlis Perel, Damian Ariel; Selenium-based self-assembled monolayers: the nature of adsorbate-surface interactions; American Chemical Society; Langmuir; 26; 1; 1-2010; 173-178
dc.identifier.issn
0743-7463
dc.identifier.uri
http://hdl.handle.net/11336/71331
dc.description.abstract
In recent years, self-assembled monolayers (SAMs) of selenols have been characterized using electrochemistry, scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy (XPS), thermal desorption spectroscopy, and other experimental approaches. Interest in the relative stability and conductance of the Se - Au interface as compared to S-Au prompted different investigations which have led to contradictory results. From the theoretical side, on the other hand, the study of selenol-based SAMs has concentrated on the investigation of the electron transport across the Se-Au contact, whereas the structural and the thermodynamic features of the monolayer were essentially neglected. In this Article, we examine the binding of selenols to the Au(111) surface using density functional theory with plane wave basis sets and periodic boundary conditions. Our calculations provide insights on the geometry of the headgroup, the stability of the monolayer, and the electronic properties of the bond. In particular, we propose that the presence of a conjugated backbone might be a major factor determining the relative conductance at the monolayer, by differentially enhancing the intramolecular electron transport in selenols with respect to thiols. This surmise, if confirmed, would explain the conflictive data coming from the available experiments
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Sams
dc.subject
Density Functional Theory
dc.subject
Binding of Selenols
dc.subject
Conductance
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Selenium-based self-assembled monolayers: the nature of adsorbate-surface interactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-03-08T20:27:55Z
dc.journal.volume
26
dc.journal.number
1
dc.journal.pagination
173-178
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: de la Llave, Ezequiel Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.description.fil
Fil: Scherlis Perel, Damian Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
dc.journal.title
Langmuir
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/la903660y
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