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Il Nuovo Cimento D

, Volume 15, Issue 2–3, pp 565–576 | Cite as

An interatomic pontential for fullerences from their vibrational spectrum

  • G. Benedek
  • G. Onida
  • M. Righetti
  • S. Sanguinetti
Article

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.

PACS 36.40

Atomic and molecular clusters 

PACS 74.70.Wz

Fullerences 

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Copyright information

© Società Italiana di Fisica 1993

Authors and Affiliations

  • G. Benedek
    • 1
  • G. Onida
    • 1
  • M. Righetti
    • 1
  • S. Sanguinetti
    • 1
  1. 1.Dipartimento di Fisica dell'UniversitàMilanoItalia

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