DFT Study on a Heterofullerene C_(58)Sn with Odd Number of Atoms

Density functional theory calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of 5,6]-heterofullerene-C58Sn-C2. Since the heterofullerene molecule C58Sn has a nearly planar tetra-coordinated Sn atom on the skeleton of cage, it is a heterofullerene molecule with odd number of atoms and a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/CEP-31G level of theory. The absence of imaginary vibrati...