Chlorine adsorption on the Cu(111) surface

Details Chlorine adsorption on the Cu(111) surface Chlorine adsorption on the Cu(111) surface

1999-11-30

arxiv.org/abs/cond-mat/9911481v1

Physics

Condensed Matter

Materials Science

to appear in Chem. Phys. Lett

Scientific paper

10.1016/S0009-2614(99)01362-7

We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc 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.

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