Abstract:
The electrical properties and characteristics of the armchair boron nitride nanotube (BNNT)
that interacts with the curcumin molecule as an anticancer drug were studied using ab initio calculations based on density functional theory (DFT). In this study, a (5,5) armchair BNNT was employed,
and two different interactions were investigated, including the interaction of the curcumin molecule
with the outer and inner surfaces of the BNNT. The adsorption of curcumin molecules on the investigated BNNT inside the surface is a more favorable process than adsorption on the outside surface,
and the more persistent and stronger connection correlates with curcumin molecule adsorption in
this case. Furthermore, analysis of the HOMO–LUMO gap after the adsorption process showed
that the HOMO value increased marginally while the LUMO value decreased dramatically in the
curcumin-BNNT complexes. As a result, the energy gaps between HOMO and LUMO (Eg) are
narrowed, emphasizing the stronger intermolecular bonds. As a result, BNNTs can be employed as
a drug carrier in biological systems to transport curcumin, an anticancer medication, and thereby
improve its bioavailability
