5,6]-Heterofullerene-like C58Ge: odd atoms assembling a cage

Abstract

Density functional calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-like C(58)Ge. The heterofullerene molecule has an odd number of atoms on the skeleton of the cage and is a novel molecule. The vibrational frequencies of the molecule have been calculated at the B3LYP/3-21G level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Its heat of formation was estimated in this study. Since the symmetry of the molecule of [5,6]-heterofullerene-like C(58)Ge is C(2), it is a chiral molecule.