Modelling the interaction between graphene surfaces and metallic nanoclusters

Zusammenfassung

The overuse of antibiotics has led to theflourishment of antibiotic-resistant bacteria[1] and consequently to the need todevelop new, more efficientpharmacological compounds. Severaladvanced materials are being studied,among which are metallic nanoparticlesand certain graphene oxides (GO) modifiedwith polyethylene glycol (PEG) [2-4]. In thiswork, molecular dynamics (MD) simulationsof the adsorption of small Ag and Cuclusters on pristine graphene and PEGylatedgraphene oxide (GO_PEG) surfaces werecarried out. The results are presented as afunction of nanoparticles concentration,adsorption energies, mean equilibriumdistances between nanoparticles andgraphene surfaces (figure 1), radialdistribution functions and diffusioncoefficients of the metallic nanoclusters.These preliminary results show thatPEGylation of the surface is critical tostrengthen the interaction between thesurfaces and the metallic clusters, which, inturn, is a key factor for improving theefficacy of these compounds.