A first-principles potential energy surface for Eley-Rideal reaction dynamics of H atoms on Cu(111)

We have performed first-principles total-energy calculations of low-dimensi onal 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-function al theory using a plane-wave and pseudopotential method and the generalized gradient approximation for the exchange-correlation energy. The calculated energy points for various configurations of one and two atoms on the Cu(11 1) surface were used to construct a model PES that can be used in ER reacti on dynamics calculations. (C) 1999 American Institute of Physics. [S0021-96 06(99)70804-4].