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Computational synthesis of hydrogenated fullerenes from C to C H

Journal of Molecular Modeling, ISSN: 1610-2940, Vol: 17, Issue: 8, Page: 1973-1984
2011
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Hydrogenation from C to C H 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.

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