A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth

Georg Daniel Förster, Thomas D. Swinburne, Hua Jiang, Esko Kauppinen, Christophe Bichara*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Single-walled carbon nanotubes exist in a variety of different geometries, so-called chiralities, which 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.

Original languageEnglish
Article number045306
Number of pages12
Issue number4
Publication statusPublished - 1 Apr 2021
MoE publication typeA1 Journal article-refereed

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