A Computational Study of Metal Doped Silver Nanoparticle-Based Clusters

Transition metal-based nanoclusters have made a huge impact on applications in solid-state devices, solar cells, biotechnology, etc. In this report, the properties of nano alloy clusters Ag_nFe (n = 1–5) are studied using Gaussian 16 within the Density Functional Theory (DFT) framework. The ground state configurations have been used for the computation of the DFT-based global descriptors. All the clusters exhibit an odd-even oscillation of the computed descriptors. The bond length of these clusters is validated by their experimental values. The results show that the nanoclusters, due to the substantial highest occupied-lowest unoccupied molecular orbital gap, have good prospects in biomedical applications. Specifically, this study proposes that the nanoclusters Ag_nFe (n = 1–5) are appropriate for future 100applications in biomedicine, since they could improve some contemporary difficulties of some nanoparticles, especially toxicity, as silver is non-toxic in nature. Similarly, Fe, also being non-toxic in nature, adds to the diversity in application.