Endohedral fullerenes contaning transition-metal clusters

We report detailed investigation of structural, electronic, and spectroscopic properties of VSc$_2$N-containing fullerenes in the size range C$_{68}$ - C$_{96}$. First, the candidate structures of the ground state are obtained using a systematic approach in which a large number of isomers of endohedral fullerenes were screened for their energetic stability. Stability of some of the most promising isomers were further studied using density functional theory at the all-electron level using large polarized Gaussian basis sets. The effect of the V doping is examined on the structure, spin states and the magnetic properties of the endohedral fullerenes.