Theoretical study of the adsorption of the atomic oxygen on the Cu(110) surface

The adsorption of oxygen atoms on different sites of the unreconstructed Cu(110) surface is explored for full and half coverage, and the most stable sites are compared with the (2 x 1) added-row reconstruction. The surface plus adsorbate system was modelled by a periodic slab with a (2 x 1) unit cell. Periodic DFT calculations were performed by solving the Kohn-Sham equations within the LDA, the energy being corrected by a GGA functional. The geometries of the oxygen atoms and the first Cu layer were optimized. Without reconstruction, the most stable position for oxygen is the long bridge site, which is 15 kJ mol(-1) more stable than the three-fold site. The reconstruction of the surface to the added-row structure decreases the energy by approximately 40 kJ mol(-1). (C) 1998 Elsevier Science B.V. All rights reserved.