Dynamics of substitutional impurities in C60

A detailed simulation is presented of the vibrational properties of a single C60 molecule substitutionally doped with heterovalent or isotopical impurities. The calculations have been performed by means of a transferable version of the bond charge model which allows a consistent calculation of the phonon eigenfrequencies and their relative intensities in Raman and IR optical spectra. Silent modes activation and dopant localized phonon optical lines are present in both Raman and IR spectra and may allow for the experimental identification of these doped molecules.