An interatomic pontential for fullerences from their vibrational spectrum
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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.
PACS 36.40Atomic and molecular clusters
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