Reactive molecular-dynamics study of onion-like carbon nanoparticle formation

G Ostroumova and N Orekhov and V Stegailov, DIAMOND AND RELATED MATERIALS, 94, 14-20 (2019).

DOI: 10.1016/j.diamond.2019.01.019

Formation of carbon nanoparticles is an important type of complex non- equilibrium processes that require precise atomistic theoretical understanding. In this work, we consider the process of ultrafast cooling of pure carbon gas that results in nucleation of an onion-like fullerene. The model is based on molecular dynamics simulation with the interaction between carbon atoms described via a reactive ReaxFF model. We study the consecutive stages of fullerene-like nanoparticle formation and identify the corresponding temperature ranges. Analysis of hybridization and graphitization reveals the underlying microscopic mechanisms connected with rearrangements of dihedral angles and density changes.

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