Molecular structure and dynamical properties of C36: a semi-empirical calculation

We have explored possible molecular structures and calculated the vibrational properties of the newly synthesized C36 fullerene. We used a semi-empirical covalent potential that has been shown to reproduce these properties well in C60, C70, diamond and graphite. In agreement with ab initio calculations, we find that D6h and D2d structures are the most stable. Using our semi-empirical potential we obtain infrared frequencies in the range of those observed for the crystal powder. We also calculate the Raman spectrum on the basis of the band polarizability model.