Metal-adorned borophene for efficient glucose adsorption

Abstract

In view of the urgent need for developing new materials for biomedical applications, we report on multi-facet study of functionalized borophene as a possible sensor or transporter of glucose. The adsorption of a glucose molecule on [MB36]+(M = Li, Na, K), [MB36]2+ (M = Be, Mg, Ca), and [MB36]3+ (M = B, Al, Ga) complexes were studied both in gas and in water phase, conforming that [MB36]+, [MB36]2+, [MB36]3+ are highly efficient as glucose adsorbers with the binding energies of −34 to −135 kcal/mol in the gas phase, and −12 to −111 kcal/mol in water as calculated with the PBE0-D3/def2-TZVP. Borophene adorned with beryllium have the highest adsorption energies, while the complexes with Li, Na and K are characterized with lower binding energy values. Thus, the systems with 1+ oxidation state are more promising for intelligent drug delivery, while [MB36]+, [MB36]2+, [MB36]3+ are more suitable for designing biosensors of glucose.