Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Abstract

The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds.

Oxidation at the sub-nanoscale: oxygen adsorption on graphene-supported size-selected Ag clusters

“…Ag–graphene nanoscale heterostructures have been studied in a wide range of fields for their optical, 38 catalytic 7 and antibacterial properties. 39 In particular, the experimental study of supported Ag clusters and nanoparticles has been carried out on highly oriented pyrolytic graphite (HOPG), since surface preparation of this system is relatively easy due to its inert surface properties, making it a useful substrate for model systems. The main drawback of using HOPG is the high mobility of nanoclusters at room temperature, 40 which can be partially overcome by sputter-damaging the surface to create defects sites to stabilize the Ag clusters.…”

Au3-Decorated graphene as a sensing platform for O2 adsorption and desorption kinetics

“…51 Indeed, it was shown recently that the diffusion of few-atom clusters on a graphene sheet is suppressed by polymer chains that can act as trapping sites. 52,53 Thus, the effect of the hindered translation is approximately cancelled during the oxygen desorption and is expected to have a small contribution to the experimentally derived entropy change. However, the presence of the oxygen molecule considerably changes the dynamical behavior of the system.…”

Insights into glyphosate removal efficiency using a new 2D nanomaterial

“…The MSD is calculated to explore the behavior of pollutant diffusion on the SNS based on the eqn (2) : 43 MSD(Δ t ) = 〈( r i (Δ t ) − r i (0)) 2 〉 = 〈Δ r i (Δ t ) 2 〉 …”