title: Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density functional theory.
abstract: 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.
authors.affiliation: Center for Materials Research and Technology, School of Computational Science and Information Technology, and Department of Physics, Florida State University, Tallahassee 32306-4120, USA.
authors.forename: S J
authors.initials: SJ
authors.lastname: Mitchell
authors.forename: Sanwu
authors.initials: S
authors.lastname: Wang
authors.forename: P A
authors.initials: PA
authors.lastname: Rikvold