Structural and electronic characterization of Pb adsorption on clean and Cr or Ni doped Fe(1 0 0) surface: An ab-initio study

Using ab-initio calculations, the interaction of lead adatom on both the clean and doped iron (100) surfaces has been investigated. The adsorption energies show that the hollow site provides a more stable configuration with respect to the top and bridge sites, and, in this position, the lead adatom is more energetically favourable than the iron adatom. On the other hand, lead adsorbed in the hollow site of the iron (100) surface doped with chromium, provides more stable system than the nickel doped surfaces with an iron atom adsorbed in the same position. Detailed investigations of inter-layer distances, bonding mechanisms in terms of the projected density of states, magnetic behaviours, and charge density differences are also presented. Our results give insights in the role of the doping the interaction between lead adatom and iron surface, and then, this study may be exploited in the analysis of the corrosion process due to liquid lead.