Phys. Rev. Lett. 72, 669–672 (1994)Tight-binding molecular dynamics simulations of fullerene annealing and fragmentationReceived 13 September 1993; published in the issue dated 31 January 1994 We report the first successful molecular dynamics simulations of fullerene annealing and fragmentation. The molecular vibrational dynamics, which we find to play a central role in these processes, is simulated by following constant energy trajectories under specially generated initial conditions. Employing this scheme with a carbon tight-binding potential, we have observed sequential C2 loss from C60, as well as the rearrangement of carbon-carbon bonds on the fullerene cage. Our successful approach is a departure from previously employed constant temperature schemes. © 1994 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.72.669
DOI:
10.1103/PhysRevLett.72.669
PACS:
61.46.+w
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