The catalytic properties of sub-surface H layers on Cu(1 1 1)

The formation of the hydrogenic sub-surface layer during the early stages of silane dosing on Cu(1 1 1) has been shown to be due to the interaction between the 1t2 state of the silane molecule and the Cu 3d surface band. The concurrently formed delocalised Cu 4s/4p surface band has been seen to interact with the 2a1 state of the silane molecule. The electronic structure of the hydrogenated Cu(1 1 1) surface shows that the hydrogen ion cores induce a rotation of the surface Cu 3d states and a repolarisation of the more diffuse Cu 4s and 4p surface states.