Computational Nanomaterials Design: Towards The Realization of Nanoparticle Use in Radiotherapy - Case Study 1: Adsorption States of I on Au(111) Surface

Abstract Radioactive iodine (e.g. I-125, I-131) have been used for decades in the medical community cancer treatment and imaging. Using gold nanoparticles as a carrier opens possibilities of new treatments also tracking cancerous cells. To design an optimized version nanoparticle such purpose, we need to understand bonding mechanism gauge strength bonding. this end performed theoretical calculations on adsorption state (111) surface. The results show good gold, most stably hollow sites. is via hybridization 5p orbital with 6s 5d orbitals neighboring atoms. These act first step designing that can be future radiotherapy