Experimental and DFT Studies of Hybrid Silver/Cdots Nanoparticles

In this work, the combination of experimental and theoretical results was employed to confirm an interaction between Cdots and AgNPs in the silver/Cdots hybrid nanoparticles. The experimental data obtained by UV–vis, IR, ζ potential, and TGA techniques were correlated and interpreted by calculations obtained by DFT. In particular, an interaction between the −COO– functional group of the Cdots with AgNPs was revealed. As consequence of this interaction, a frequency shift and a higher absorption intensity in the IR of the −OH group in the Cdots was theoretically predicted and also observed in the experimental IR spectra. Moreover, a bonding and charge distribution analysis was also carried out. These results constitute new physical insight for the Ag@Cdots system. Additionally, based in this type of interaction, energy calculations explained the negative charge surrounding the AgNPs, which was detected by ζ potential measurements. This systematic methodology not only is useful for this nanoparticles system but also could be used to analyze the interaction between the components that constitute other types of hybrid nanoparticles.