Structural, electronic, and magnetic properties of heterofullerene C58Si with odd number of atoms and a near planar tetracoordinate Si atom

Density functional calculations and minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-C58Si-C2v. Since it has odd number of atoms and a near planar tetracoordinate Si atom on the skeleton of the cage, it has odd number of atoms assembling a cage and is a novel molecule. Vibrational frequencies of the molecule have been calculated at the B3LYP/6-31G* level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Sixteen 13C nuclear magnetic resonance (NMR) spectral signals of C58Si are characterized, and its heat of formation was estimated in this work.