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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A Journal of Physical Sciences: Zeitschrift für Naturforschung A (ZNA) is an international scientific journal which publishes original research papers from all areas of experimental and theoretical physics. In accordance with the name of the journal, which means “Journal for Natural Sciences”, manuscripts submitted to ZNA should have a tangible connection to actual physical phenomena.

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