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Details

Autor(en) / Beteiligte
Titel
A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth
Ist Teil von
  • AIP advances, 2021-04, Vol.11 (4), p.045306-045306-12
Ort / Verlag
Melville: American Institute of Physics
Erscheinungsjahr
2021
Quelle
EZB Electronic Journals Library
Beschreibungen/Notizen
  • 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.
Sprache
Englisch
Identifikatoren
ISSN: 2158-3226
eISSN: 2158-3226
DOI: 10.1063/5.0030943
Titel-ID: cdi_scitation_primary_10_1063_5_0030943

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