Article ID: 2023-030
Gold nanoparticles (AuNPs) are used in many applications including in cancer therapy. One way to improve the quality of treatment is to design AuNPs to provide optimum adsorption to the radionuclides being employed. Therefore, we have to first understand the mechanism and quantify the strength of such adsorption process. This study looks at the adsorption characteristics of iodine and astatine on gold nanoparticles, specifically the (111) surface to learn more about adsorption of such heavy elements on Au surfaces. Both iodine and astatine are found to be able to bond with Au(111) via covalent bonding most stably on the face-centered cubic (fcc) site. We also found that the adsorption strength of iodine and astatine on gold are comparable, and that spin orbit coupling correction does not significantly affect the adsorption energies.
