| Autor: |
Gómez-Carrillo, Sandra Carolina, Bolcatto, Pablo Guillermo |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); Dec2010, Vol. 13 Issue 2, p461-466, 6p |
| Abstrakt: |
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) 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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