C60-Based Composites in view of Topochemical Reactions. II. C60 + Carbon Nanobuds

TL;DR

This study investigates the atomic-level formation mechanisms of C60-fullerene and carbon nanobud composites, focusing on the energy barriers and covalent coupling using semiempirical computational methods.

Contribution

It provides a detailed analysis of the formation barriers and energy contributions in C60 and carbon nanobud composites through computational modeling.

Findings

Identification of deformation and coupling energy contributions

Quantitative assessment of energy barriers for composite formation

Insights into covalent bonding mechanisms in nanobud composites

Abstract

The current paper presents the second part of the study devoted to composites formed by fullerene C60 and single-walled carbon nanotube ([C60-(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 and is expanded over two contributions that present the total energy of deformation of the composites' components and the energy of covalent coupling . The computations were performed by using the AM1 semiempirical version of unrestricted broken symmetry Hartree-Fock approach.