Adsorption of temozolomide chemotherapy drug on the pristine BC 3 NT: quantum chemical study

Calculations based on the density functional theory were performed to evaluate the electrical response of BC 3 nanotube (BC 3 NT) to temozolomide (TMZ) drug. Pristine BC 3 NT 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 BC 3 NT surface, the HOMO–LUMO gap of BC 3 NT dramatically decreases from 2.37 to 1.36 eV, so the electrical conductivity is increased noticeably. Furthermore, the work function of BC 3 NT 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 BC 3 NT has also the advantage of short recovery time about 2.93 ms for desorption of TMZ.