First principles resonance widths for Li near an Al(001) surface: Predictions of scattered ion neutralization probabilities

The charge-transfer rates for ions scattering off metal surfaces were determined by combining a first-principles periodic density functional theory (DFT) calculation of adsorbate resonance widths with a many-body dynamic theory of charge transfer. The method considered Li ⁺ scattering from an Al(001) surface. It was observed that the Li 2s orbital hybridizes with metal valence bands, near the surface, thus increasing the width of the 2s energy levels. The predictions for Li ^s+-Al(001) scattering using this method were found to yield the correct angular dependence of the fraction of neutral Li atoms formed, when compared to the experiment.