Abstract
The adsorption properties of Ni, Pd, Pt, Cu, Ag, and Au atoms on MgO ultrathin films deposited on Mo(100) or Ag(100) substrates are determined from first principle DFT calculations and compared with the corresponding adsorption characteristics on the bare MgO(100) surface. The three supports exhibit different behaviors. On MgO/Mo(100) thin films there is an electron transfer from the metal/oxide interface to all considered adatoms. In some cases, like for Pd, the charge transfer is small and the species remains atomic-like, while for other atoms like Cu, Ag, Au or Pt there is a net transfer of one electron with formation of full anions. This has dramatic consequences on the preferred adsorption sites, on the bond strength, and on the magnetic state of the adatoms: all these quantities are totally different from what is found for the same atoms on the bare MgO(100) surface. MgO/Ag(100) films have an intermediate behavior between that of MgO/Mo(100) thin films and of the MgO(100) surface: the charge transfe...
Published Version
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