Chlorine adsorption on the Cu(111) surface

We investigate the adsorption of chlorine on the Cu(111) surface with full-potential all-electron density functional calculations. Chlorine adsorption at the fee hollow sites is slightly preferred over that at the hcp hollow. The adsorption geometry is in excellent agreement with electron diffraction and ion scattering data. Adsorption energies and surface diffusion barriers are close to those deduced from experiment. (C) 2000 Elsevier Science B.V. All rights reserved.