Electronic and spectral properties of adatoms on metals in electrostatic fields

Abstract Electrostatic fields of the order of 1 V/A, as they occur at field emission tips, are comparable to those experienced by valence electrons in atoms and molecules. Such fields are strong enough to induce a significant redistribution of the valence charge in chemical bonds. In this work we investigate the effects on the electronic properties of a single adatom on a metal surface induced by the presence of an electrostatic field. In particular we present the results of a full ab initio DFT calculation, within the embedding method, of the CCV Auger spectra of Si and Mg atoms in and on a jellium–Ag host. Differently from impurities in bulk, Auger spectral profiles of adsorbates on metal surfaces can show notable modifications due to the applied electric field.