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research article

Modeling and characterization of the nucleation and growth of carbon nanostructures in physical synthesis

Rossi, Kevin  
•
Forster, Georg Daniel
•
Zeni, Claudio
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May 26, 2023
Carbon Trends

Carbon nanostructures formed through physical synthesis come in a variety of sizes and shapes. With the end goal of rationalizing synthetic pathways of carbon nanostructures as a function of tunable parameters in the synthesis, we investigate how the initial density and quench rate influence the morphology of carbon nanostructures obtained from the cooling of a gas of atomic carbon by molecular dynamics simulations. For the structural analysis, we combine classical order parameters with a data-driven approach based on local density descriptors and kernel similarity measurements. Aided by this complementary set of tools, we describe in detail the formation of carbon nanostructures from the gas phase. Their formation proceeds through the nucleation of small liquid carbon nanoclusters followed by growth into unique objects. We find that ordered structures can only be obtained at certain quenching rates and that among those, fullerene-like particles are favored at intermediate densities while nanotubes-like structures require higher initial densities. & COPY; XXXX CEA. Elsevier

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Type
research article
DOI
10.1016/j.cartre.2023.100268
Web of Science ID

WOS:001030949600001

Author(s)
Rossi, Kevin  
•
Forster, Georg Daniel
•
Zeni, Claudio
•
Lam, Julien
Date Issued

2023-05-26

Publisher

ELSEVIER

Published in
Carbon Trends
Volume

11

Article Number

100268

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

carbon formation

•

molecular dynamics

•

carbon characterization

•

carbon gas nucleation and growth

•

pulsed-laser ablation

•

nanotube applications

•

dynamics

•

potentials

•

janus

•

films

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LNCE  
Available on Infoscience
August 14, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/199836
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