An interatomic pontential for fullerences from their vibrational spectrum.

The vibrational analysis of sp -bonded carbon clusters with different nearest-neighbour interatomic distances (2 in C, 8 in C), performed in the framework of the bond-charge model, leads to the determination of an exponential form for the short-range interatomic potential which is inclusive of charge transfer effects. The potential, besides leading to excellent agreement with the existing spectroscopic data and ab initio Car-Parrinello calculations, ensures a good transferability of the model to other clusters and possibly an empirical basis for molecular dynamics simulations. [ABSTRACT FROM AUTHOR]