Reaction barriers and deformation energies of C60-based composites

Abstract

The current paper is aimed at the determination of barriers that govern the covalent coupling between two fullerenes C60 (C60 dimer), C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud), and C60 and graphene ([C60-(5,5)] and [C60-(9,8)] graphene nanobuds). Brutto barriers determined as couplings energies are expanded over two contributions that present total energy of deformation of the composites' components and energy of covalent coupling . In view of these energetic parameters and in contrast to expectations, seemingly identical reactions result in different final products. The peculiarity is suggested to be provided by a topochemical character of the covalent coupling between any two members of the sp2 nanocarbons' family. The computations were performed by using the AM1 semiempirical version of unrestricted broken symmetry Hartree-Fock approach.