Ru-decorated gallium nitride nanotubes as chemical sensor for detection of purinethol drug: a density functional theory study

Abstract

Abstract We employed density functional B3LYP to inspect the impact of Ru-decoration on a GaN nanotube (GaNNT) sensing performance in detection of purinethol (PT) drug. The interaction of the pristine GaNNT with the PT was found to be weak, and the sensing response is 4.3. Decorating an Ru atom into the GaNNT surface increases the adsorption energy (Ead) of PT from −6.5 to −23.6 kcal/mol. The sensing response significantly rises to 93.6 by Ru-decoration. A short recovery time of 15.7 s is found for the PT desorption from the Ru-decorated GaNNT surface at 298 K. The water solvent reduces Ead of PT to −20.1 kcal mol−1. Thus, it suggests that Ru-decorated GaNNT may be a highly sensitive PT sensor with a short recovery time.