Reaction barriers and deformation energies of C ₆₀-based composites. II. C60-carbon nanobuds

The current paper presents the second part of the study devoted to composites formed by fullerene C ₆₀ and single-walled carbon nanotube ([C ₆₀-(4,4)] carbon nanobud). The formation of composites is considered from the basic points related to the atomic chemical reactivity of the fullerene molecule and carbon nanotube. The barrier that governs the composites formation is determined in terms of the coupling energy E^ 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^V The computations were performed by using the AM1 semiempirical version of unrestricted broken symmetry Hartree-Fock approach.