Calculated diabatic atom-surface potential-energy curves

Abstract

Potential-energy curves hâve been calculated for a Cl atom in the vicinity of an Na surface (modelled by jellium), both for the adiabatic Cl- configuration (i.e. (3p)6) and the diabatic Cl0 ((3p)5) and Cl+ ((3p)4) configurations, using the local-density approximation of the Kohn-Sham density-functional for- malism. From these results the electronic excitation energies for adsorbed or adsorbing Cl atoms are calculated and compared with simple interpolation schemes based on one-electron energy parameters. Some implications for surface processes such as photoemission, charge-transfer scattering, stimu- lated desorption, field desorption and chemiluminescence are briefiy dis- cussed. © 1986 IOP Publishing Ltd.