Physics – Condensed Matter – Materials Science
Scientific paper
2001-12-17
Faraday Discussions 121, 53 (2002)
Physics
Condensed Matter
Materials Science
30 pages, 9 figures, 3 tables, to appear in Faraday Discussions
Scientific paper
We investigate the static and dynamic behaviors of a Br adlayer electrochemically deposited onto single-crystal Ag(100) using an off-lattice model of the adlayer. Unlike previous studies using a lattice-gas model, the off-lattice model allows adparticles to be located at any position within a two-dimensional approximation to the substrate. Interactions with the substrate are approximated by a corrugation potential. Using Density Functional Theory (DFT) to calculate surface binding energies, a sinusoidal approximation to the corrugation potential is constructed. A variety of techniques, including Monte Carlo and Langevin simulations, are used to study the behavior of the adlayer. The lateral root-mean-square (rms) deviation of the adparticles from the binding sites is presented along with equilibrium coverage isotherms, and the thermally activated Arrhenius barrier-hopping model used in previous dynamic Monte Carlo simulations is tested.
Mitchell Steven J.
Rikvold Per Arne
Wang Sanwu
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