2024
DOI: 10.1021/acsanm.4c04231
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Molecular Dynamics of the Nucleation Mechanism of Fe55Mon (n = 1–50) Alloy Nanoparticles for the Catalytic Growth of Single-Walled Carbon Nanotubes

Ting Qiu,
Xuan Chen,
Haiming Duan

Abstract: Inhibiting the aggregation of nanoparticles (NPs) to prepare catalysts with a uniform particle size is crucial to control the chirality of single-walled carbon nanotubes (SWCNTs). It has been proven that the quality of SWCNTs can be effectively improved through the use of FeMo NPs with small fractions of Mo. In this work, the nucleation mechanism of FeMo NPs, in which Mo atoms are gradually deposited on the solid-phase Fe 55 seeds, is studied via classical molecular dynamics. The results demonstrate that the d… Show more

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