مقـــــــــالات 2000-2010

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Browsing مقـــــــــالات 2000-2010 by Subject "DFT calculations"

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    On the Electronic Structure of Distorted Cubic Rhodium Cluster Complexes Containing Bridging Germanium or Phosphorus Ligands
    (Springer Science-Business Media, 2007) Zouchoune, Bachir; Yves Saillard, Jean; Francois Halet, Jean
    DFT calculations show that the optimal metal valence electron (MVE) count of omnicapped cubic rhodium clusters containing more than eight terminal ligands, is 114. For such a count, a closed-shell configuration is computed with a substantial HOMO-LUMO gap. The presence of more than eight terminal ligands in the clusters favors highly distorted cubic architectures with capping ligands asymmetrically bound to the distorted metallic square faces. Removal of terminal ligands leads to the replacement of bonding M–L electron pairs by nonbonding electron pairs localized on the metal atoms, giving rise to unchanged MVE count