Electronic structure of the hollow-cage MIXIS clusters
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چکیده
The electronic structure of recently discovered hollow-cage molecule T&C,, has been calculated and compared to similarly shaped hypothetical molecules M8Xi2 (M=metal and X= B, C, or N). The cohesion of the cage is related to the o-bonding between M-X arising from d-sp hybridization. It is also shown that the cage can become electronically closed shell with all the valence electrons paired when the carbon is replaced by boron or nitrogen, e.g., in the formula of Sc8Br2.
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تاریخ انتشار 1999