J. Chem. Phys. 110, 2240 (1999)
M. Persson, J. Strömquist, and L. Bengtsson
Department of Applied Physics, Chalmers University of
Technology, S-412 96 Göteborg, Sweden
B. Jackson and D. V. Shalashilin
Department of Chemistry, Lederle
Graduate Research Center, University of Massachusetts, Amherst, MA 01003
B. Hammer
Institute of Physics, Aalborg University,
Pontoppidanstræde 103, DK-9220 Aalborg Øst, Denmark
We have performed first-principles total-energy calculations of low-dimensional sections of the electronically adiabatic potential energy surface (PES) that are relevant for the Eley-Rideal (ER) reaction of H atoms on a rigid Cu(111) surface. These calculations were performed within density-functional theory (DFT) using a plane-wave and pseudo-potential method and the generalized gradient approximation for the exchange-correlation energy. The calculated energy points for various configuration of one and two atoms on the Cu(111) surface were used to construct a model PES that can be used in ER reaction dynamics calculations.