Structural characterisation and dynamic modelling of pegylated graphene oxide with Ag and Cu nanocluster

This research offers insights into the design of stable nanocomposites, with significant implications for advanced material applications in healthcare and energy sectors. [Display omitted] •Nanocomposite Development: The study presents a method for synthesising PEGylated graphene oxide (GO30) functi...

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Veröffentlicht in:Applied surface science 2025-04, Vol.688, p.162430, Article 162430
Hauptverfasser: Roldán-Matilla, Miriam, Irigo, Patrick, Rojas-Cervantes, María Luisa, Arce, Mariana P., Pérez-Piñeiro, Javier, Gilsanz, María Fuencisla, Lado-Touriño, Isabel, Cerpa-Naranjo, Arisbel, Ren, Guogang
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Sprache:eng
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Zusammenfassung:This research offers insights into the design of stable nanocomposites, with significant implications for advanced material applications in healthcare and energy sectors. [Display omitted] •Nanocomposite Development: The study presents a method for synthesising PEGylated graphene oxide (GO30) functionalised with silver (Ag) and copper (Cu) nanoclusters via amide bond formation. This approach improves stability, uniformity, and dispersion of nanoclusters across graphene oxide surfaces.•Improved Interaction Energies: Molecular dynamics simulations show that PEGylation significantly increases the interaction energies of Ag and Cu nanoclusters with GO30, enhancing their adhesion and reducing mobility. Ag nanoclusters exhibit higher interaction energies compared to Cu, with a notable increase of 239 kcal/mol due to PEGylation.•Nanoparticle Dispersion: Both SEM and TEM imaging reveal that PEGylation leads to more uniform nanoparticle size distribution (10–20 nm) and better dispersion on GO30 sheets, minimising aggregation. This uniformity boosts the functional properties of the nanocomposite, such as antimicrobial effectiveness.•Optical and Thermal Properties: UV–Vis spectroscopy and TGA analysis demonstrate that PEGylation enhances the optical stability of Ag nanoparticles and improves the thermal stability of GO30 composites. These findings indicate promising applications in energy storage and biomedical fields due to improved heat distribution and stability.•Potential Applications: The study underscores the enhanced performance of PEGylated nanoclusters for drug delivery, antimicrobial technologies, sensing and energy systems, while providing a foundation for further research into functional nanomaterials. Graphene (G) and graphene oxide (GO) are increasingly employed in energy, materials, and healthcare sectors. Silver (Ag) and copper (Cu) nanomaterials, including their nanoclusters, are crucial for advanced antimicrobial therapies and improving the performance of materials in energy and biomedical applications. However, achieving uniform dispersion and stability in both hydrophobic and hydrophilic environments remain a challenge. This study addresses these challenges by synthesizing and characterizing PEGylated GO30 functionalised with Ag and Cu nanoclusters through amide bond formation. Using TEM, SEM, UV–Visible spectroscopy, FTIR, Raman spectroscopy, TGA, and molecular dynamics (MD) simulations, we identified optimal strategies and mechanism for stabilis
ISSN:0169-4332
DOI:10.1016/j.apsusc.2025.162430