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

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.