Roldán Matilla, MiriamCerpa Naranjo, ArisbelLado Touriño, María Isabel2024-12-222024-12-222024Roldán-Matilla, M., Cerpa-Naranjo, A., & Lado-Touriño, I. (2024). Exploring metal cluster interactions with functionalized graphene via molecular dynamics simulation. C Journal of Carbon Research, 10(4), 107. https://doi.org/10.3390/c1004010723115629http://hdl.handle.net/11268/13351This 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.engAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Nanoestructurasjournal article10.3390/c10040107open accessCienciaBiología molecularGoal 9: Build resilient infrastructure, promote sustainable industrialization and foster innovation