Molecular dynamics study of the stability of a carbon nanotube atop a catalytic nanoparticle

TL;DR

This study uses molecular dynamics simulations to analyze the stability of a carbon nanotube on a nickel nanoparticle across various temperatures and interaction strengths, revealing conditions for stability and collapse.

Contribution

It introduces a detailed MD simulation framework for nanotube-nanoparticle systems and validates interaction parameters with DFT calculations, enhancing understanding of nanotube growth conditions.

Findings

Stable nanotubes resemble symmetric structures at weak Ni-C interactions.

Increased interaction energy causes nanotube collapse.

Validated Ni-C interaction parameters align with experimental stability data.

Abstract

The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms and the icosahedral Ni$_{309}$ cluster. An explicit set of constant-temperature simulations is performed in order to cover a broad temperature range from 400 to 1200 K, at which a successful growth of carbon nanotubes has been achieved experimentally by means of chemical vapor deposition. The stability of the system depending on parameters of the involved interatomic interactions is analyzed. It is demonstrated that different scenarios of the nanotube dynamics atop the nanoparticle are possible depending on the parameters of the Ni-C potential. When the interaction is weak the nanotube is stable and resembles its highly symmetric structure, while an increase of the interaction energy leads to the abrupt collapse of the nanotube in the initial stage of simulation. In order to validate the parameters of the Ni-C interaction utilized in the simulations, DFT calculations of the potential energy surface for carbon-nickel compounds are performed. The calculated dissociation energy of the Ni-C bond is in good agreement with the values, which correspond to the case of a stable and not deformed nanotube simulated within the MD approach.