Importance of carbon solubility and wetting properties of nickel nanoparticles for single wall nanotube growth

Abstract

Optimized growth of Single Wall Carbon Nanotubes requires a full knowledge of the actual state of the catalyst nanoparticle and its interface with the tube. Using Tight Binding based atomistic computer simulations, we calculate carbon adsorption isotherms on nanoparticles of nickel, a typical catalyst, and show that carbon solubility increases for smaller nanoparticles that are either molten or surface molten under experimental conditions. Increasing carbon content favors the dewetting of Ni nanoparticles with respect to sp2 carbon walls, a necessary property to limit catalyst encapsulation and deactivation. Grand Canonical Monte Carlo simulations of the growth of tube embryos show that wetting properties of the nanoparticles, controlled by carbon solubility, are of fundamental importance to enable the growth, shedding a new light on the growth mechanisms.

References in corpus (4)

• Effect of Metal Element in Catalytic Growth of Carbon Nanotubes
• Understanding the nucleation mechanisms of Carbon Nanotubes in catalytic Chemical Vapor Deposition
• A tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
• Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes

Cited by in corpus (1)

• Atomistic mechanism of carbon nanotube cutting catalyzed by nickel under the electron beam