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.
Cite
@article{arxiv.cond-mat/0112299,
title = {Halide Adsorption on Single-crystal Silver Substrates: Dynamic Simulations and ab-initio Density-functional Theory},
author = {S. J. Mitchell and Sanwu Wang and P. A. Rikvold},
journal= {arXiv preprint arXiv:cond-mat/0112299},
year = {2015}
}
Comments
30 pages, 9 figures, 3 tables, to appear in Faraday Discussions