Abstract
The investigation of chlorine adsorption and binding to metallic surfaces is important for enhancing our understanding of corrosion and ultimately designing corrosion resistant materials. In this work, the stability and binding of atomic chlorine to various sites on the Zr(0001) surface has been studied by means of density functional theory (DFT) calculations for different surface coverages. The effect of the bound chlorine on the adsorption energy, workfunction, and charge redistribution was recorded and the induced dipole moments were calculated for the different cases. Next, the energy barriers for the chlorine hopping on the surface were investigated via a nudged elastic band calculation. This information was included in a kinetic Monte Carlo simulation which was used to explore the surface mobility. Finally, the surface diffusion coefficient was calculated for two cases; one which included next-nearest neighbor lateral interactions between the adsorbates and one that did not. The differences in the results were analyzed and discussed.
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