Adsorption of atomic oxygen on the Cu(1Â 0Â 0) surface

We present classical trajectory calculations of oxygen atom adsorption on the Cu(1 0 0) surface accounting for energy exchange with surface atoms. The potential energy surface for the ground O/Cu(1 0 0) state is derived from density functional theory calculations. The corrugation reducing procedure is used both to interpolate between ab initio points and to determine the potential modification under a displacement of surface atoms. The Cu(1 0 0) surface is modelled by an eighty atom slab coupled to generalized Langevin oscillators controlling surface temperature. We show that the O atoms incident on the surface lose 75% of their available energy within 1 ps. Rapid trapping of the adsorbates around the hollow site is favoured by relaxation of surface atoms under the strong O-Cu interaction, which increases significantly the diffusion barrier. Accordingly, on average, the O atoms travel along the surface less than twice the nearest neighbour distance.