A DFT study on the electronic detection of mercaptopurine drug by boron carbide nanosheets

Abstract

The potential application of pristine and Au-decorated BC3 nanosheet (Au@BC3N) was studied in mercaptopurine (MC) drug detection using density functional theory calculations. The MC drug was physically adsorbed onto the pristine BC3N with the binding energy (Eb) of −7.5 kcal/mol. The electronic properties of the pristine BC3N are not affected by the MC drug, and the sensing response is 6.6 at 298 K. After the Au-decoration, the MC formed an η6-Au half-sandwich with Eb of −33.2 kcal/mol, and the sensing response dramatically increased to 384.0. A short recovery time of 1.26 s was obtained for the MC desorption from the Au@BC3N surface. The water solvent reduces the Eb or the sensing response to −27.0 kcal/mol or 328.5. We concluded that the Au@BC3N may be a promising sensor for the MC detection.