Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

Since C60 fullerene has been enormously studied as a drug delivery vehicle, we investigated the interaction between C60 and 5-fluorouracil drug using density functional theory calculations. The electronic and structural properties were explored in terms of binding energies, frontier molecular orbitals, DOS and NBO. To manipulate 5-fluorouracil adsorption properties on the C60, we substituted a carbon atom with boron, silicon and aluminum. In contrast to the pristine C60, the binding energy of 5-fluorouracil to the doped fullerenes is much more negative and the HOMO–LUMO gaps are significantly enlarged. Our results suggest that doping may improve C60 drug delivery properties. •The interaction of C60 with 5-fluorouracil was studied.•Al-doping may improve the C60 drug delivery properties.•The parallel displacedπ–πstacking stabilizes the C60/drug systems.