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We investigate the static and dynamic behaviors of a Br adlayerelectrochemically deposited onto single-crystal Ag(100) using an off-latticemodel of the adlayer. Unlike previous studies using a lattice-gas model, theoff-lattice model allows adparticles to be located at any position within atwo-dimensional approximation to the substrate. Interactions with the substrateare approximated by a corrugation potential. Using Density Functional Theory(DFT) to calculate surface binding energies, a sinusoidal approximation to thecorrugation potential is constructed. A variety of techniques, including MonteCarlo and Langevin simulations, are used to study the behavior of the adlayer.The lateral root-mean-square (rms) deviation of the adparticles from thebinding sites is presented along with equilibrium coverage isotherms, and thethermally activated Arrhenius barrier-hopping model used in previous dynamicMonte Carlo simulations is tested.Comment: 30 pages, 9 figures, 3 tables, to appear in Faraday Discussion

Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density functional theory