Abstract
The interaction of energetic hydrogen (25–50 eV) with fullerite is studied theoretically to determine if endohedral H@C60 is feasible. Ab initio quantum calculations are used to calculate the binding energy of various H–C60 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@C60.
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