Reaction barriers and deformation energies of C60-based composites

TL;DR

This paper investigates the energy barriers and deformation energies involved in covalent coupling reactions between C60 fullerenes and other nanocarbon structures, revealing the topochemical nature of these reactions through semiempirical computations.

Contribution

It introduces a detailed energetic analysis of covalent coupling barriers in C60-based nanocarbon composites using semiempirical methods, highlighting the topochemical influence on reaction outcomes.

Findings

Different final products arise from seemingly identical reactions due to topochemical effects.

Deformation and coupling energies are key to understanding covalent bond formation in nanocarbon systems.

The AM1 semiempirical method effectively models these energetic parameters.

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.