A molecular dynamics study of NiO catalyst-induced perylene prenucleation

Organic nanocrystals (ONCs) are pivotal in optoelectronics due to their unique properties, yet the early stages of their formation, particularly their catalytic role in prenucleation, are unclear. This study uses molecular dynamics simulations to explore the effects of NiO nanoparticles (NPs) on the prenucleation of perylene-based ONCs, specifically PERLEN08 and RELVUC. Results show that NiO NPs significantly alter cluster formation rates and stability. The catalyst's presence introduces key kinetic, thermodynamic, and structural differences compared to the uncatalyzed system. PERLEN08 forms clusters faster than RELVUC in the presence of NiO, attributed to differing adsorption barriers from molecular structure and hydrogen bonding. NiO also enhances cluster stability for both systems. Structural analysis indicates predominantly amorphous pre-nucleation clusters, supporting non-classical nucleation mechanisms. By providing an atomic-scale mechanism for catalyst selectivity, these findings help interpret experimental results on substrate-dependent nucleation and provide a basis for the rational design of catalysts to control ONC synthesis.