Coexistence of sqrt(3)xsqrt(3) and quasi-linear phases of sulfur adsorbed Θ=1/3 on gold (111) substrate
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 c...
| Autores: | , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2011 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/14397 |
| Acceso en línea: | http://hdl.handle.net/11336/14397 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorption Sulfur Gold https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
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