1ST PRINCIPLES DETERMINATION OF THE INTERATOMIC FORCE-CONSTANT TENSOROF THE FULLERENE MOLECULE

We have determined the full force constant tensor (Hessian) of the ful lerene molecule, C60 from first principles. From our all-electron dens ity functional code, the forces on all of the atoms are calculated for different displacements of a single atom. Using finite differences an d the symmetry operations of the molecule, the full matrix is determin ed. Diagonalization of the dynamical matrix yields the vibrational mod es, which are in excellent agreement with experiment, The range and na ture of the force constant tensor will be presented.