Metal-adorned borophene for efficient glucose adsorption.

[Display omitted] • Metal-adorned borophene has a remarkable capacity for coordinating glucose. • The values of E ads (−34.22 to −43.69 kcal/mol) suggest glucose physisorption to [MB 36 ]⁺ (M = Li, Na, K). • Systems with 1+ oxidation state are more promising to be applied as adsorbents of this drug. 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 [MB 36 ]⁺ (M = Li, Na, K), [MB 36 ]²⁺ (M = Be, Mg, Ca), and [MB 36 ]³⁺ (M = B, Al, Ga) complexes were studied both in gas and in water phase, conforming that [MB 36 ]⁺, [MB 36 ]²⁺, [MB 36 ]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 [MB 36 ]⁺, [MB 36 ]²⁺, [MB 36 ]³⁺ are more suitable for designing biosensors of glucose. [ABSTRACT FROM AUTHOR]