Artículo
Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
Abufager, Paula Natalia
; Zampieri, Guillermo Enrique
; Reuter, K.; Martiarena, Maria Luz
; Busnengo, Heriberto Fabio
Fecha de publicación:
01/2014
Editorial:
American Chemical Society
Revista:
Journal Of Physical Chemistry C
ISSN:
1932-7447
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Surfaces
,
Adsorption
,
Sulfur
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
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
Compartir
Altmétricas
19 readers on Mendeley