Density functional theory calculations were performed to analyze the interaction and possible use of boron-nitride nanostructures as biosensors or carriers of an α-glucose molecule. The calculations suggest that fullerene B12N12 could act as decomposer of the glucose molecule, indicating a new way to degrade such a biomolecule.
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 [GapLH] 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 (Md) 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.Zum Volltext