Adsorption of Selected Molecules on (TiO2)20 Nano-Clusters: A Density-Functional-Theory Study

In this work, the adsorption energies and some of main electronic properties selected biological molecules adsorbed onto a (TiO2)20 cluster were studied. With aim, Density-Functional Theory (DFT) calculations performed using SIESTA code. The Perdew–Burke–Ernzerhof (PBE) functional within Generalized Gradient Approximation (GGA) was used for exchange correlation potential. For study, we chose with very different characteristics applications in everyday life, including antibiotics, anti-inflammatory drugs, vitamins, so on. TiO2 substrate considered due to its harmlessness versatility application various industries. particular, studied changes after titanium dioxide. all here, observed that can increase stability molecules, values range 12–150 meV/atom. reliability our verified through additional optimizations other DFT codes, considering hybrid functionals B3LYP M06-L. Our results showed reasonably good agreement among these three functionals, thereby revealing possibility vertex nanoclusters. Some as possible candidates delivery drugs into SARS-CoV-2 protease, promoting inhibition virus. We are not aware any systematic study has focused on same framework, analysis differences use functionals.