EXPLORING THE STABILITY, STRUCTURE, AND ELECTRONIC-PROPERTIES OF ZR, TI, V, FE, AND SI METALLOCARBOHEDRENES

The recent exciting discovery of dodecahedral metallocarbohedrene molecules with the formula M8C12 points the way toward a new branch of cluster chemistry. In this study, we describe the results of quantum cluster local density approximation (LDA) calculations, whose purpose is to predict the characteristics of those clusters where M = Zr, Ti, V, Fe, or Si. In all cases, the molecules are stable and, although they exhibit deviations from an ideal dodecahedral geometry, they remain remarkably spherical. In the Zr, Ti, and V variants, the difference in Mulliken charge distribution between M and C shows that each C2 component assumes approximately a single negative charge. These results are used to explain why, in this geometry, the molecules are so stable.