RELAXATION OF GA AND H ON A [111]-DIAMOND SURFACE

Surface relaxation of adsorbed Ga and Al on the [111] diamond surface is modelled using the plane wave pseudopotential method and compared w ith H. H relaxes inward toward the surface, while Ga exhibits outward relaxation. Ga behaves in a similar way to Al. The modelling is extend ed to consider Ga on the [111] surface in the presence of H; again, ou tward relaxation of Ga and inward relaxation of H is found but now wit h a substantial increase in subsurface atomic deformation and lowering in surface defect binding energy.