| Autor: |
Gómez Carrillo, Sandra Carolina, Bolcatto, Pablo Guillermo |
| Jazyk: |
angličtina |
| Rok vydání: |
2011 |
| Předmět: |
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| Popis: |
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. Fil: Gómez Carrillo, Sandra Carolina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Bolcatto, Pablo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina. Universidad Nacional del Litoral. Facultad de Ingenieria Quimica. Departamento de Fisica; Argentina |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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