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dc.contributor.author Abufager, Paula Natalia
dc.contributor.author Zampieri, Guillermo Enrique
dc.contributor.author Reuter, K.
dc.contributor.author Martiarena, Maria Luz
dc.contributor.author Busnengo, Heriberto Fabio
dc.date.available 2017-06-07T15:04:20Z
dc.date.issued 2014-01
dc.identifier.citation Abufager, Paula Natalia; Zampieri, Guillermo Enrique; Reuter, K.; Martiarena, Maria Luz; Busnengo, Heriberto Fabio; Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages; American Chemical Society; Journal Of Physical Chemistry C; 116; 1; 1-2014; 290-297
dc.identifier.issn 1932-7447
dc.identifier.uri http://hdl.handle.net/11336/17677
dc.description.abstract Through a systematic analysis based on DFT calculations, we have studied the adsorption of S atoms on Au(111) at low and intermediate coverages (θ ≤ 1/3). Our calculations predict ground state structures characterized by two periodicities: (5 × 5) and (√3 × √3)R30°. In line with experiments, the (5 × 5) periodicity seems to dominate in a much larger coverage range than the (√3 × √3)R30° one, which should be only observable in a narrow coverage window close to 1/3. In addition, our results unambiguously reveal the crucial role of S-induced substrate relaxation. Using a firstprinciples parametrized lattice-gas Hamiltonian approach, we determine lateral interactions between S atoms which allow us to provide a sound explanation for the relative stability of ground state structures.
dc.format application/pdf
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject Surfaces
dc.subject Adsorption
dc.subject Sulfur
dc.subject.classification Física de los Materiales Condensados
dc.subject.classification Ciencias Físicas
dc.subject.classification CIENCIAS NATURALES Y EXACTAS
dc.title Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
dc.type info:eu-repo/semantics/article
dc.type info:ar-repo/semantics/artículo
dc.type info:eu-repo/semantics/publishedVersion
dc.date.updated 2016-06-10T18:38:58Z
dc.journal.volume 116
dc.journal.number 1
dc.journal.pagination 290-297
dc.journal.pais Estados Unidos
dc.journal.ciudad Washington DC
dc.description.fil Fil: Abufager, Paula Natalia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.description.fil Fil: Zampieri, Guillermo Enrique. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Area de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil Fil: Reuter, K.. Technische Universitat Munchen; Alemania
dc.description.fil Fil: Martiarena, Maria Luz. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.journal.title Journal Of Physical Chemistry C
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp408340d
dc.relation.alternativeid info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp408340d


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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)