Computational study of a B36 borophene as an electronic sensor for the anti-cancer drug cisplatinum

Abstract

The sensitivity and reactivity of a B36 borophene were inspected with regard to the drub cisplatinum, in the gas phase and in aqueous solution, applying density functional theory calculations. In the gas phase, the adsorption energy (Ead) was predicted to be −19.6 kcal/mol, and the drug adsorbed via its Cl and H atoms on the edge of the B36 borophene. We found that the B36 electronic properties are meaningfully sensitive to the cisplatinum drug, and so may be a potential sensor for cisplatinum detection. Because of a large HOMO destabilization upon the drug adsorption, the HOMO–LUMO gap (Eg) of the B36 borophene significantly decreased from 1.11 to 0.62 eV, increasing its electrical conductance. A short recovery time of 0.023 s was predicted for desorption of the cisplatinum drug from the B36 borophene surface at room temperature. Unlike the Eg, the Fermi level and work function of the B36 borophene were not changed detectibly by the process of drug adsorption. The adsorption of cisplatinum on the B36 sheet weakens in aqueous solution, and the Ead is −12.3 kcal/mol.