An interatomic pontential for fullerences from their vibrational spectrum

Summary The vibrational analysis ofsp ²-bonded carbon clusters with different nearest-neighbour interatomic distances (2 in C₆₀, 8 in C₇₀), 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 andab initio Car-Parrinello calculations, ensures a good transferability of the model to other clusters and possibly an empirical basis for molecular dynamics simulations. In honour of Prof. Fausto Fumi on the occasion of his retirement from teaching.