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 C-36 fullerene. We used a semi-empirical covalent potential that has been shown to reproduce these properties well in C-60, C-70, diamond and graphite. In agreement with ab initio calculations, we find that D-6h and D-2d 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. (C) 1999 Elsevier Science B.V. All rights reserved.