AMORPHIZATION OF FULLERITE CRYSTALS

We present a thorough experimental and theoretical investigation on th e structural transformation of a C-60 crystal, as induced by cage-open ing reactions, The structural and vibrational properties of the result ing material are characterized by Raman spectroscopy. In order to prov ide an atomistic model of the damaged fullerite, we simulate the irrad iation process by a tight-binding molecular dynamics calculation on a 240-atom system. A full characterization of local coordination and top ology, as well as short-range features related to the cage opening is given.