An off-lattice model for Br electrodeposition on Au(100): from DFT to experiment

SURFACE SCIENCE

卷:563

Article

Mitchell, SJ ; Koper, MTM

关键词: bromine;    Monte Carlo simulations;    density functional calculations;    adsorption isotherms;    construction and use of effective interatomic interactions;    low index single crystal surfaces;   

DOI  :  10.1016/j.susc.2004.06.166

来源: Elsevier

【 摘 要 】

Since Br adsorption on Au(1 0 0) 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. (C) 2004 Elsevier B.V. All rights reserved.

【 授权许可】

Free