Molecular Dynamics\nof the Nucleation Mechanism of\nFe<sub>55</sub>Mo<sub><i>n</i></sub> (<i>n</i> = 1–50) Alloy Nanoparticles for the Catalytic Growth of Single-Walled\nCarbon Nanotubes

Inhibiting the aggregation of nanoparticles (NPs) to\nprepare catalysts\nwith a uniform particle size is crucial to control the chirality of\nsingle-walled carbon nanotubes (SWCNTs). It has been proven that the\nquality of SWCNTs can be effectively improved through the use of FeMo\nNPs with small fractions of Mo. In this work, the nucleation mechanism\nof FeMo NPs, in which Mo atoms are gradually deposited on the solid-phase\nFe<sub>55</sub> seeds, is studied via classical molecular dynamics.\nThe results demonstrate that the difference in cohesive energies between\nthe components acts as a driving force for the transformation of FeMo\nNPs from the solid to the semiliquid phase. Furthermore, the lifetime\nof the alloy NPs in the semiliquid phase can be controlled by adjusting\nthe Mo feeding rate. This study not only enables one to gain insight\ninto the nucleation mechanism of FeMo NPs but also provides a strategy\nfor restraining the structural fluctuation of NPs in the preparation\nof alloys with uniform particle size through adjusting the experimental\nparameters.