Coexistence of √3 × √3 and quasi-linear phases of sulfur adsorbed (Θ = 1/3) on a gold (111) substrate

Literature Information

Publication Date 2010-10-29
DOI 10.1039/C0CP00534G
Impact Factor 3.676
Authors

Sandra Carolina Gómez-Carrillo


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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