Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

Abstract

Abstract The interaction of α‐glucose with a BN‐nanosheet, BN‐nanotube, and BN‐fullerene, was analyzed from an atomistic and electronic point of view, to evaluate such nanostructures as possible carriers and/or biosensors of the α‐glucose molecule. Adsorption energies are in the range of physisorption (−0.79 eV to −0.91 eV) for the BN‐nanosheet and ‐nanotube, and chemisorption (−2.24 eV to −2.35 eV), for the BN‐fullerene. All systems, exhibit semiconductor‐like behavior and great stability according to |LUMO‐HOMO| energy gap [Gap LH ] and chemical potential values, respectively. For the BN‐nanosheet and ‐nanotube, the stabilization of the complexes is through hydrogen bonds, while for BN‐fullerene is through a covalent bond and charge transfer. Furthermore, the BN‐fullerene is able to dissociate the α‐glucose molecule, which could help to decomposer such a compound, and be used for biological applications. The data taking into consideration solvent effects have no significant impact with respect to gas phase, except in the dipole moment (M d ) where we noticed an increase up to ∼45 %. Our results suggest that BN‐nanosheet and ‐nanotube, may act as biosensors, while BN‐fullerene, may serve as a carrier or degrader of the α‐glucose molecule.