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

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