On the Electronic Structure of Distorted Cubic Rhodium Cluster Complexes Containing Bridging Germanium or Phosphorus Ligands
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Date
2007
Journal Title
Journal ISSN
Volume Title
Publisher
Springer Science-Business Media
Abstract
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
Description
Keywords
Electronic structure, DFT calculations, Transition metal clusters