Abstract
The electronic structures of the endohedral forms of the C28, C40, C60 and C80 fullerenes encapsulating the 3d-atoms Sc, Ti and Fe, and in the case of C80 with M2C2 clusters (M=Sc, Ti, Fe) were investigated using the ab initio Dmol3 method. For the C60 and C80 cages, we found preferable positions of the metal atoms and their carbon clusters near the internal surface of the fullerene shell. The analysis of the formation energy variation and the role of the magnetic state of 3d-atoms is presented.
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