An Off-lattice Model for Br Electrodeposition on Au(100): from DFT to Experiment

Details An Off-lattice Model for Br Electrodeposition on Au(100): from DFT to Experiment An Off-lattice Model for Br Electrodeposition on Au(100): from DFT to Experiment

2004-02-05

arxiv.org/abs/cond-mat/0402144v1

Physics

Condensed Matter

Statistical Mechanics

42 pages, 15 embedded figures, submitted to Surface Science

Scientific paper

10.1016/j.susc.2004.06.166

Since Br adsorption on Au(100) displays an incommensurate ordered phase, a lattice-gas treatment of the adlayer configurations is not reliable. We therefore use density functional theory slab calculations to determine the parameters necessary for the construction of an off-lattice model. We compute and analyze the total energy and electron density as the lateral Br position and coverage are varied. This allows the calculation of the corrugation potential, the short-range lateral interactions, the dipole moment (long-range interactions), and the residence charge. From these parameters, we construct an off-lattice model with no freely adjustable parameters. The simulation results compare remarkably well with experimental results.

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