Fragmentation of fullerenes

Ryan T. Chancey, Lene Oddershede, Frank E. Harris, and John R. Sabin
Phys. Rev. A 67, 043203 – Published 22 April 2003
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Abstract

We have performed classical molecular-dynamics simulations of the fragmentation collisions of neutral fullerenes (C24, C60, C100, and C240) with a hard wall. The interactions between the carbon atoms are modeled by a Tersoff potential and the position of each carbon atom at each time step is calculated using a sixth-order predictor-corrector method. The statistical distribution of the fragments depends on impact energy. At low energies, the fragment distribution appears symmetric, with both the large and small fragment distributions well fitted by an exponential function of the same exponent, the value of which decreases with impact energy. At intermediate energies, the distribution of the smallest fragments can be fitted equally well by a power law or an exponential function. At high impact energies, the entire fragmentation pattern is well described by a single exponential function, the exponent increasing with energy. The observed tendencies in fragment distributions as well as the obtained exponents are in agreement with experimental observations. The fragmentation behavior of the four investigated fullerenes is very similar, and it is noted that C60 appears to be the most stable.

  • Received 17 October 2002

DOI:https://doi.org/10.1103/PhysRevA.67.043203

©2003 American Physical Society

Authors & Affiliations

Ryan T. Chancey1, Lene Oddershede2, Frank E. Harris1,3, and John R. Sabin1,4

  • 1Quantum Theory Project, P.O. Box 118435, University of Florida, Gainesville, Florida 32611
  • 2The Niels Bohr Institute, Blegdamsvej 17, DK-2100 Copenhagen Ø, Denmark
  • 3Department of Physics, University of Utah, Salt Lake City, Utah 84112
  • 4Chemistry Department, University of Southern Denmark, 5230 Odense M, Denmark

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Issue

Vol. 67, Iss. 4 — April 2003

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