Molecular Orbital Studies on the Interaction of Single Transition Metal Atoms with NH3 and H2O Ligands

H. Itoh 1 , G. Ertl 1  and A. B. Kunz 2
  • 1 Institut für Physikalische Chemie, Universität München, München, W. Germany
  • 2 Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, 111., USA

The bond formation of 3d-metal atoms (Cr, Fe, Ni, Cu) with NH3 and H2O is investigated by an ab initio MO theory. In the case of NH3, coupling occurs mainly through the HOMO 3a1-levels ≙ (N lone pair), whereas with H2O the main contribution arises from σ-bond formation of the second highest occupied orbital (3a1 ≙O2pz). Results on the bond energies, electron populations and orbital energies are in qualitatively good agreement with experimental data on the adsorptive properties of these molecules on transition metal surfaces

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