Applied Physics A

, Volume 78, Issue 6, pp 823–828 | Cite as

Adsorption of d-metal atoms on the regular MgO(001) surface: Density functional study of cluster models embedded in an elastic polarizable environment

  • K.M. NeymanEmail author
  • C. Inntam
  • V.A. Nasluzov
  • R. Kosarev
  • N. Rösch


Structure and bonding of complexes formed by 17 different single transition metal atoms (Cu, Ag, Au; Ni, Pd, Pt; Co, Rh, Ir; Fe, Ru, Os; Mn, Re; Cr, Mo, W) with oxygen sites of the regular MgO(001) surface were studied computationally. We employed an all-electron scalar-relativistic density functional method in combination with our novel scheme of cluster models embedded in an elastic polarizable environment that allows one to account for substrate relaxation. Even on a rigid substrate such as ideal MgO(001), adsorbate-induced relaxation noticeably affects structure and stability of surface complexes. For more reliable estimates, we calculated adsorption energies with two different gradient-corrected exchange-correlation functionals, BP86 and PBEN. More than one electron configuration was considered for metal atoms exhibiting high-spin states adsorption complexes. Within one group of the periodic table, 3d-atoms, in general, were found to adsorb more strongly than 4d-atoms, but weaker than 5d-atoms. In line with our previous studies of selected d-metal atoms adsorbed on oxides, the surface complexes considered did now show any indication of metal oxidation.


Metal Atom Adsorption Energy Surface Complex Cluster Model State Adsorption 
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Copyright information

© Springer-Verlag 2004

Authors and Affiliations

  • K.M. Neyman
    • 1
    Email author
  • C. Inntam
    • 1
  • V.A. Nasluzov
    • 2
  • R. Kosarev
    • 1
  • N. Rösch
    • 1
  1. 1.Institut für Physikalische und Theoretische ChemieTechnische Universität MünchenGarchingGermany
  2. 2.Institute of Chemistry and Chemical TechnologyRussian Academy of SciencesKrasnoyarskRussia

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