Abstract
A simple quantum mechanical method, based on the Wolfsberg-Helmholtz approximation, has been applied to some nonmetallic4 d and5 d transition metal cluster compounds containing M 6X 8 units. Our aim was to calculate bonding energies of M 6 clusters as a function of electronic configuration and symmetry. Energy sequences of clusters containing elements adjacent to each other in the periodic table are discussed, in particular, niobium and molybdenum as well as tungsten and rhenium. Compared with experimentally well-characterized compounds, the computional results show good qualitative agreement. So the occurrence of M 6 clusters with O h or lower symmetry can be explained by electronic effects.
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