Fragmentation of fullerenes

Abstract

We have performed classical molecular-dynamics simulations of the fragmentation collisions of neutral fullerenes $({\mathrm{C}}_{24},$ ${\mathrm{C}}_{60},$ ${\mathrm{C}}_{100},$ and ${\mathrm{C}}_{240})$ 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 ${\mathrm{C}}_{60}$ appears to be the most stable.