H-C60 and low energy H impact with fullerite

The interaction of energetic hydrogen (25-50 eV) with fullerite is studied theoretically to determine if endohedral H@C-60 is feasible. Ab initio quantum calculations are used to calculate the binding energy of various H-C-60 configurations and these are used in the fitting of a classical many-body C-H potential. Molecular-dynamics simulations are carried out of the interaction of individual H atoms with a fullerite crystal at both 25 and 50 eV using this classical potential. It is shown to be feasible to implant H atoms with a good probability within the surface layer fullerene molecules, thus suggesting an experimental procedure for the production of H@C-60. (C) 1999 American Institute of Physics. [S0021- 9606(99)30244-0].