Bonding of transition metal atoms on the Al(100) surface from density functional calculations. I. Anomalous work function change as relativistic effect

摘要: Abstract For the series Ni, Pd, Pt, Cu, Ag, and Au, we have studied interaction of transition metal (TM) atoms with (100) surface Al by means cluster models density functional calculations. Adsorption K has also been considered for comparison. This study aims at analyzing inter-metallic bond. In particular, correlated adsorbate-induced changes in dipole measured change work function bimetallic system. We find that, differently from which is characterized a charge transfer interaction, TM form largely covalent bonds accompanied only small displacements which, turn, induce dipoles. The sign these dipoles, hence expected function, different Pt Au; this “anomalous” behavior Au relative to other members clearly due intra-atomic electronic relativistic effects.