Computational Nanomaterials Design: towards the Realization of Nanoparticle use in Radiotherapy Case Study 2: Adsorption states of At on Au (111) Surface

Astatine-211 (211At or simply At) used as an α particle emitter is currently gaining treatment method for cancer cells. It must however be attached to a carrier facilitate the process. Gold nanoparticle good candidate that has been in several tests. Knowing physics behind adsorption of astatine on gold nanoparticles would advantageous designing more optimal such applications. We therefore performed density functional theory calculation (111) surface understand both mechanism bonding with and strength bonding. found hybridization between 6p orbital 5d 6s orbitals gold. also -1.43 eV at fcc hollow site. Both results provide us starting point towards our goal optimized radiotherapy.