A Semi-Grand Canonical Kinetic Monte Carlo study of Single-Walled Carbon Nanotubes growth

Abstract

Single-walled carbon nanotubes exist in a variety of different geometries, so-called chiralities, that define their electronic properties. Chiral selectivity has been reported in catalytic chemical vapor deposition synthesis experiments, but the underlying mechanisms remain poorly understood. In this contribution, we establish a simple model for the prediction of the growth rates of carbon nanotubes of different chiralities, as a function of energies characterizing the carbon nanotube-catalyst interface and of parameters of the synthesis. The model is sampled efficiently using kinetic Monte Carlo simulations in the semi-grand canonical ensemble, uncovering the interplay of the external experimental conditions and the configuration and energetics of the interface with the catalyst. In particular, the distribution of chiral angle dependent growth rates follows non-monotonic trends as a function of interface energies. We analyze this behavior and use it to identify conditions that lead to high selectivity for a variety of chiral angles.

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References in corpus (2)

• Graphene edge from A to Z - and the origins of nanotube chirality
• Chirality-Dependent Growth Rate of Carbon Nanotubes - A Theoretical Study

Cited by in corpus (3)

• Chirality-Dependent Kinetics of Single-Walled Carbon Nanotubes from Machine-Learning Force Fields
• Universal map of gas-dependent kinetic selectivity in carbon nanotube growth
• Catalyst-mediated etching of carbon nanotubes exhibiting electronic-structure insensitivity and reciprocal kinetics with growth