Theoretical study of chlorine adsorption on the Ag(111) surface

We study the adsorption of chlorine on the Ag(111) surface with full potential gradient corrected density functional calculations. When considering a √3×√3R30^∘ pattern, we find that the fcc hollow is the most favorable adsorption site. We obtain an Ag-Cl bond length of 2.62 {} which is intermediate between two controversial experimental results. We discuss the differences of core level energies and densities of states for the different adsorption sites. We find the Cl-Ag interaction to be more consistent with an ionic, rather than covalent, picture of the bonding. In addition, we compute energetics and related properties of Ag bulk and the clean Ag surface, comparing the local density approximation and the generalized gradient approximation.