Investigation the response of BC3NT towards 5-fluorouracil drug in the both perfect and defected sate; A DFT calculations

Density functional theory (DFT) calculations were employed to study the 5-fluorouracil (5FU) drug interaction strength with perfect and defective forms of boron carbide nanotube (BC3NT). It was found that the perfect BC3NT sheet is not capable of adsorbing the 5FU molecules appropriately. The introduction of single-vacancy (SV) defects in the BC3NT lattice will dramatically improve the interaction strength between the 5FU drug and the BC3NT surface with Ead of about −21.74 kcal/mol. Furthermore, it was shown that the electrical conductivity of the perfect BC3NT is not remarkably affected by the 5FU adsorption and this negligible change of conductivity does not suffice for the adsorbent sheet to play a sensory role. Based on the conductivity values, it can be predicted that the conductivity of single-vacancy BC3NT sheet, SV-BC3NT, and 5FU complexes is enhanced 561 times compared to that of the BC3NT sheet with no defects. The value of Ead significantly increased by increasing the solvent dielectric constant and then changed smoothly when the dielectric constant was lower than 40. Similar to electric conductivity, the magnetic properties of BC3NT are remarkably enhanced after 5FU adsorption in the SV-BC3NT.