A DFT study on the effect of Au-decoration on the interaction of adrucil drug with BC2N nanotubes in the gas phase and aqueous solution

Abstract Despite the important role of adrucil drug in treatment of cancers such as colorectal, breast, and pancreatic, it can cause several side effects. So, the adrucil determination in biological samples is vital. In current work, we explored the sensing behavior of the intrinsic and Au-decorated BC2N nanotubes (BC2NNT) toward the adrucil drug by the density functional theory computations. We found that the Au-decoration significantly improves the reactivity of BC2NNT toward adrucil, and increases the BC2NNT sensing response from 8.2 to 303.9. Also, a small recovery time (~1.5 s) was predicted for adrucil desorption from the Au@BC2NNT exterior. The adrucil interaction with the Au@BC2NNT decreased in aqueous solution, decreasing the sensing response of Au@BC2NNT from 303.9 to 250.0. However, based on our findings, the BC2NNT may convert to a proper sensor for adrucil by Au-doping process.