Artículo
Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
Fecha de publicación:
01/2011
Editorial:
Royal Society Of Chemistry
Revista:
Physical Chemistry Chemical Physics
ISSN:
1463-9076
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We analyze with the aid of density functional theory and molecular dynamics simulations the adsorption of sulfur (S) on a Au(111) surface at different temperatures with a variety of geometries. We have found a new superficial phase in which sulfur atoms form a quasi-linear chain with energies very close to the expected. The results suggest the coexistence of both configurations at T < 300 K. At high temperatures (T > 300 K) it was shown that the sulfur atoms have high mobility which allows their migration among different adsorption sites. At low temperatures, the mobility decreases and a thermal activation barrier of 25-30 meV can be estimated.
Palabras clave:
Adsorption
,
Sulfur
,
Gold
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Articulos(CCT - SANTA FE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SANTA FE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - SANTA FE
Citación
Gómez Carrillo, Sandra Carolina; Bolcatto, Pablo Guillermo; Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate; Royal Society Of Chemistry; Physical Chemistry Chemical Physics; 13; 1-2011; 461-466
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