Carbon solubility in nickel nanoparticles: A grand canonical Monte Carlo study

Authors

  • Mamadou Diarra,

    1. Centre Interdisciplinaire de Nanoscience de Marseille, CNRS and Aix Marseille University, Campus de Luminy, 13288 Marseille Cedex 09, France
    2. Laboratoire d'Étude des Microstructures, ONERA-CNRS, BP 72, 92322 Châtillon Cedex, France
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  • Hakim Amara,

    Corresponding author
    1. Laboratoire d'Étude des Microstructures, ONERA-CNRS, BP 72, 92322 Châtillon Cedex, France
    • Phone: +33 1 46 73 48 90, Fax: +33 1 46 73 41 55
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  • François Ducastelle,

    1. Laboratoire d'Étude des Microstructures, ONERA-CNRS, BP 72, 92322 Châtillon Cedex, France
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  • Christophe Bichara

    1. Centre Interdisciplinaire de Nanoscience de Marseille, CNRS and Aix Marseille University, Campus de Luminy, 13288 Marseille Cedex 09, France
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Abstract

Producing single-wall carbon nanotubes with a given structure, in terms of diameter and chirality, is still a difficult issue. In this context, understanding the physical and chemical properties of the catalyst nanoparticle during the chemical vapor deposition synthesis is fundamental. By using tight-binding calculations at atomic scale, we show that carbon solubility is larger for smaller nanoparticles (NPs), with solubility limits depending on the size, but also on the physical state (solid, partially molten liquid) of the catalyst. Moreover, optimal thermodynamic conditions have been found to nucleate carbon cap after saturation of the metal catalyst with carbon atoms.

original image

Density profiles along the radius of the nanoparticle calculated at 1000 K (black: C, orange: Ni). The inset presents the structure of C-rich NPs with a crystalline core surrounded by a molten layer.

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