Exploring Metal Cluster Interactions with Functionalized Graphene via Molecular Dynamics Simulation

This study investigates the interaction between copper (Cu) and silver (Ag) clusters and graphene-based materials using molecular dynamics simulations. It focuses on how graphene oxidation and aminated polyethylene glycol (PEG-NH2) functionalization influence interaction strength and cluster dynamics. The analysis includes pristine graphene (PG), low-oxidized graphene oxide (GOL), and PEGylated graphene oxide (GO-PEG-NH2). The results reveal that clusters on PG exhibit high mobility, while GO-PEG-NH2 significantly restricts mobility due to strong interactions, as evidenced by highly negative interaction energies. GO-PEG-NH2 systems also display pronounced subdiffusive behavior (α < 1), indicating strong binding and constrained motion. These findings underscore the critical role of PEG-NH2 functionalization in controlling cluster diffusion, paving the way for innovative designs in biomedical and catalytic nanocarrier applications.