AGGREGATION MECHANISMS OF 1-NM DIAMETER NIO NANOCLUSTERS

The aggregation processes of NiO nanoparticles have been studied to some extent in ideal
environments, i.e., gas and aqueous solutions, but their interaction mechanisms between aqueous media and
nanoclusters are still not fully understood. In this work, the environmental effect on the aggregation process of NiO
nanoclusters with a size of about 1 nm has been studied using molecular dynamics simulations. Obtained results show
that (1) nanoclusters are located at a longer distance from each other in aqueous media in comparison to vacuum due
to the hydrodynamic shell (with a thickness of 0.08 nm) formed around the NiO nanoaggregates affected by the
aqueous environment, and (2) the stability of NiO nanoclusters in the water environment decreases as a result of the
formation of the hydrodynamic shell. Overall, these results suggest that a better understanding of the tuning of
nanocatalyst size will lead to the selective synthesis of nanomaterials with unique properties, which are the basis of
nanotechnology.