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An interatomic pontential for fullerences from their vibrational spectrum

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Il Nuovo Cimento D

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.

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Author notes

  1. G. Onida

    Present address: CECAM, Batiment 506, F-91405, Orsay, France

Authors and Affiliations

  1. Dipartimento di Fisica dell'Università, Via Celoria 16, 20133, Milano, Italia

    G. Benedek, G. Onida, M. Righetti & S. Sanguinetti

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  1. G. Benedek
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  2. G. Onida
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  3. M. Righetti
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  4. S. Sanguinetti
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Additional information

In honour of Prof. Fausto Fumi on the occasion of his retirement from teaching.

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Benedek, G., Onida, G., Righetti, M. et al. An interatomic pontential for fullerences from their vibrational spectrum. Il Nuovo Cimento D 15, 565–576 (1993). https://doi.org/10.1007/BF02456940

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  • DOI: https://doi.org/10.1007/BF02456940

PACS 36.40

PACS 74.70.Wz

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