Molecular structure and dynamical properties of C-36: a semi-empirical calculation

We have explored possible molecular structures and calculated the vibration al properties of the newly synthesized C-36 fullerene. We used a semi-empir ical covalent potential that has been shown to reproduce these properties w ell in C-60, C-70, diamond and graphite. In agreement with ab initio calcul ations, we find that D-6h and D-2d structures are the most stable. Using ou r semi-empirical potential we obtain infrared frequencies in the range of t hose 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.