Adsorption of temozolomide chemotherapy drug on the pristine BC3NT: quantum chemical study

Calculations based on the density functional theory were performed to evaluate the electrical response of BC3 nanotube (BC3NT) to temozolomide (TMZ) drug. Pristine BC3NT is shown to have a noticeable tendency toward the TMZ molecules, and the adsorption energy for the most stable configuration is about − 18.84 kcal/mol. By adsorption of TMZ on the BC3NT surface, the HOMO–LUMO gap of BC3NT dramatically decreases from 2.37 to 1.36 eV, so the electrical conductivity is increased noticeably. Furthermore, the work function of BC3NT is influenced by the TMZ adsorption, which substantially alters the field emission electron current from its surface and reveals that it could also be a work function-based sensor for the detection of TMZ. The BC3NT has also the advantage of short recovery time about 2.93 ms for desorption of TMZ.