Amorphization of fullerite crystals

We present a thorough experimental and theoretical investigation on the structural transformation of a C60 crystal, as induced by cage-opening reactions. The structural and vibrational properties of the resulting material are characterized by Raman spectroscopy. In order to provide an atomistic model of the damage fullerite, we simulate the irradiation process by a tight-binding molecular dynamics calculation on a 240-atom system. A full characterization of local coordination and topology, as well as short-range features related to the cage opening is given.