Chemisorption of molecular oxygen on Cu(100): a Hartree-Fock and density functional study

The interaction of molecular oxygen with the Cu(1 0 0) surface has been stu died by using both Hartree-Fock and density functional methods in the frame work of the cluster model approach. In this study, we have used the Cu-8(6, 2) cluster in order to simulate the O-2 molecular adsorption on different h igh symmetry chemisorption sites (top-top, bridge-fourfold, bridge-cop, fou rfold-fourfold) on the Cu(1 0 0) surface. High level non-local density func tional (NLSD) computations indicate that the more stable chemisorption site is the bridge-bridge followed by the top-top, bridge-top and bridge-fourfo ld ones. The calculated 1s O XPS shifts are in good agreement with the expe rimental indications. (C) 2001 Elsevier Science B.V. All rights reserved.