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.
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