A cluster model study for Li KVV transitions on a Cu (001) surface

To elucidate the assignment of the Li KVV Auger transitions on the adsorption of Li on a Cu surface, we performed cluster model calculations, which include multiconfiguration self-consistent field and multireference single and double excitation configuration interaction calculations. The calculations showed that the peak at 49 eV is assigned to doubly ionized states from diffuse free-electron-like orbitals and the peak at 46 eV is due to doubly ionized states from a diffuse free-electron-like orbital and a localized Cu 3d orbital.