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dc.contributor.author
Grumelli, Doris Elda  
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Lobo Maza, Flavia Emilia  
dc.contributor.author
Kern, Klaus  
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Salvarezza, Roberto Carlos  
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Carro, Pilar  
dc.date.available
2018-06-14T20:13:56Z  
dc.date.issued
2016-01  
dc.identifier.citation
Grumelli, Doris Elda; Lobo Maza, Flavia Emilia; Kern, Klaus; Salvarezza, Roberto Carlos; Carro, Pilar; Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates; American Chemical Society; Journal of Physical Chemistry C; 120; 1; 1-2016; 291-296  
dc.identifier.issn
1932-7447  
dc.identifier.uri
http://hdl.handle.net/11336/48712  
dc.description.abstract
The surface structure of self-assembled monolayers of hexanethiolate (HT) on the Au(100)-(1 × 1) surface has been studied by density functional theory (DFT) calculations and their results compared to scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) data. We have found two novel surface structure models consisting of adsorbed thiolates on the Au(100)-(1 × 1) surface that fairly account for experimental STM and XPS observations. Surprisingly, these models exhibit better thermodynamic stability than those consisting of thiolate-Auad-thiolate moieties on a reconstructed Au(100)-(1 × 1) surface. Also these proposed models are more stable than the thiolate-Auad-thiolate containing c(4 × 2) lattice on the reconstructed Au(111) suggesting a surface dependent chemistry for thiolates on Au. However, the possible existence of other models with similar or better stability than those proposed in this work and also the possible coexistence of different surface structures and chemistry on the substrate surface cannot be excluded.  
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
Gold Surfaces  
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Thiols  
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Xps  
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Stm  
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Nano-materiales  
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Nanotecnología  
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INGENIERÍAS Y TECNOLOGÍAS  
dc.title
Surface Structure and Chemistry of Alkanethiols on Au(100)-(1 × 1) Substrates  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-06-14T19:07:17Z  
dc.journal.volume
120  
dc.journal.number
1  
dc.journal.pagination
291-296  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington  
dc.description.fil
Fil: Grumelli, Doris Elda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina  
dc.description.fil
Fil: Lobo Maza, Flavia Emilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina  
dc.description.fil
Fil: Kern, Klaus. Ecole Polytechnique Federale de Lausanne; Suiza. Max Planck Institut für Festkörperforschung; Alemania  
dc.description.fil
Fil: Salvarezza, Roberto Carlos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina  
dc.description.fil
Fil: Carro, Pilar. Universidad de La Laguna; España  
dc.journal.title
Journal of Physical Chemistry C  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/acs.jpcc.5b09459  
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info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.5b09459