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

Content Provider	Semantic Scholar
Author	Mitchell, Steven J. Wang, Sanwu Rikvold, Per Arne
Copyright Year	2002
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.
File Format	PDF HTM / HTML
DOI	10.1039/B111572N
Alternate Webpage(s)	http://arxiv.org/pdf/cond-mat/0112299v1.pdf
Alternate Webpage(s)	https://arxiv.org/pdf/cond-mat/0112299v1.pdf
Alternate Webpage(s)	https://arxiv.org/pdf/cond-mat/0112299.pdf
PubMed reference number	12227586
Alternate Webpage(s)	https://doi.org/10.1039/B111572N
Journal	Medline
Volume Number	121
Journal	Faraday discussions
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article