Computational synthesis of hydrogenated fullerenes from C 60 to C 60H 60

Hydrogenation from C 60 to C 60H 60 was studied by an unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on the AM1 technique. The calculations focused on the successive addition of hydrogen molecules to the fullerene cage following the identification of the cage target atoms by calculating the highest atomic chemical susceptibility at each step. The results obtained are analyzed from energy, symmetry, and composition perspectives. © 2010 Springer-Verlag.