Computational Nanomaterials Design: Towards The Realization of Nanoparticle Use in Radiotherapy - Case Study 1: Adsorption States of I on Au(111) Surface
Jeffrey Tanudji, Susan Meñez Aspera, Hideaki Kasai
Radioactive iodine (e.g. I-125, I-131) have been used for decades in the medical community for cancer
treatment and imaging. Using gold nanoparticles as a carrier for iodine opens possibilities of new
treatments for cancer and also for tracking cancerous cells. To design an optimized version of gold
nanoparticle for such purpose, we need to understand the bonding mechanism and gauge the strength of
such bonding. To this end we performed theoretical calculations on the adsorption state of iodine on gold
(111) surface. The results show good adsorption of iodine to gold, most stably on the hollow sites. The
bonding mechanism is via the hybridization of the 5p orbital of the iodine with the 6s and 5d orbitals of
the neighboring gold atoms. These results act as a first step to designing an optimized gold nanoparticle
that can be used in future radiotherapy treatments.
