Issue 2, 2011

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

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 Image ID:c0cp00534g-t3.gif. 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.

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

Article information

Article type
Paper
Submitted
11 May 2010
Accepted
06 Sep 2010
First published
29 Oct 2010

Phys. Chem. Chem. Phys., 2011,13, 461-466

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

S. C. Gómez-Carrillo and P. G. Bolcatto, Phys. Chem. Chem. Phys., 2011, 13, 461 DOI: 10.1039/C0CP00534G

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