Reaction barriers and deformation energies of C60-based composites

Details Reaction barriers and deformation energies of C60-based composites Reaction barriers and deformation energies of C60-based composites

2011-02-04

arxiv.org/abs/1102.0925v1

Physics

Condensed Matter

Materials Science

26 pages, 21 fugures, presented at III Nanotechnology International Forum RUSNANOTECH 2010 held at the Moscow Expocentre Novem

Scientific paper

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.

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