Metal-decorated BN monolayer as potential chemical sensors for detection of purinethol drug

Abstract

Using the density functionals B3LYP, M06-2X, and B97D, we found that the interaction of boron nitride nano-sheet (BNNS) with purinethol (PT) drug is a physical adsorption with a small sensing response (SR) of 7.9. To increase the sensitivity, we decorated Ni, Pd, Ag, and Au metals on the sheet and then we found that the adsorption energy of PT changed from −4.9 on pristine BNNT to −18.3, −18.8, −19.4, and −19.9 kcal/mol, respectively. The corresponding SR dramatically increased to 41.2, 50.3, 65.1, and 79.3. This shows that the sensitivity of the metal-decorated BNNS ([email protected]) increased by increasing the atomic number of metals. However, we predicted that Au atom increased the sensitivity of BNNS to PT more than other metals. The SR of the metal[email protected] slightly decreased in the water solvent. Finally, based on our theoretical results, the metal-decorated BN nano-structures have further practical applications.