It is shown that neural networks can be used to fit a two-element many-body potential function. The system chosen is the C-H combination for which a many-body potential formulation due to Brenner exists. Comparison between this potential and the neural network indicates good agreement with both structure and energetics of the small C-H clusters and bulk carbon. However, because of the networks complicated structure, molecular dynamics simulations run at about a factor of 60-80% slower than with the Brenner many-body formalism.

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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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