Reaction barriers and deformation energies of C ₆₀-based composites. III. C60-graphene nanobuds

The current paper presents the third part of the study devoted to composites formed by fullerene C ₆₀ and two graphene nanosheets ([C ₆₀-(5,5)] and ([C ₆₀-(9, 8)] graphene nanobuds). The formation of composites is considered from the basic points related to the atomic chemical reactivity of the fullerene molecule and nanographene. The barrier that governs the composites formation is determined in terms of the coupling energy E^i and is expanded over two contributions that present the total energy of deformation of the composites’ components Edf and the energy of covalent coupling E^. In view of these energetic parameters and in contrast to expectations, seemingly identical reactions that are responsible for the formation of intermolecular contacts in (C ₆₀)2 dimer, [C ₆₀-(4,4)] carbon nanobuds, and [C ₆₀-(5,5)] and [C ₆₀-(9,8)] graphene nanobuds result in different final products. The peculiarity is suggested to result from a topochemical character of the covalent coupling between two members of the sp ² nanocarbons’ family. The computations were performed by using the AM1 semiempirical version of unrestricted broken symmetry Hartree-Fock approach.