A density functional theory study of the surface relaxation and reactivityof Cu2O(100)

Density functional theory has been used to investigate the surface relaxati on of Cu2O(100) and the adsorption of NO. The calculations indicate the for mation of surface copper dimers on relaxation coupled with a large contract ion of the spacing between the first and second layers. Local density of st ates for atoms in the top three layers shows that the third layer copper at oms have the greatest change in bonding character. Adsorption energies have been calculated for the N-down and O-down adsorption of NO on the Cu2O(100 ) surface. These indicate that N-down adsorption is favoured and that in th is case NO-lattice oxygen interactions dominate the adsorbate structure. (C ) 2000 Elsevier Science B.V. All rights reserved.