Novel enhanced drug delivery and sensing capabilities of Fe and Au nanoclusters on graphyne: a DFT study with ertapenem drug

Abstract Using first-principles density functional theory (DFT), this study examines the improved chemical catalytic performance and biochemical sensing capabilities of iron (Fe) and gold (Au) nanoclusters decorated flawless γ-graphyne (GPN) as nanocarriers for the Ertapenem (EPM) antibiotic drug, in contrast to pristine γ-graphyne. The evaluation of binding energy analysis, it has been noted that perfect GPN (-0.96 eV), Au-decorated GPN (-1.852 eV), as well as Fe-decorated GPN (-1.520 eV), can be suitable candidates for drug delivery, as the binding energy falls in the physisorption to chemisorption range. There is a red shift in the ultraviolet-visible (UV-Vis) spectrum when EPM is adsorbed on the Fe- and Au-decorated GPN surfaces in comparison to the pristine substrates. Based on thermodynamic parameters, the values of Gibbs free energy changes (ΔG) and enthalpy change (ΔH) illustrate a strong interaction between EPM and the Au-decorated GPN (F: -1.130 and − 2.288 eV) in contrast to EPM with the Fe-decorated GPN carrier (I: -1.190 and − 2.210 eV), indicating that the interaction is stable and spontaneous. The Fe-decorated GPN improves the adsorption of EPM with a small binding energy, facilitated by a greater charge transfer from the substrate as an electron donor to the drug. This phenomenon results in a significant rise in dipole moment and a change in the energy gap. The results indicate that Fe-decorated GPN surface can serve as carriers for delivering the EPM drug.