Computational study of a B_(36) borophene as an electronic sensor for the anti-cancer drug cisplatinum

摘要

The sensitivity and reactivity of a B-36 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 (E-ad) was predicted to be -19.6 kcal/mol, and the drug adsorbed via its Cl and H atoms on the edge of the B-36 borophene. We found that the B-36 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 (E-g) of the B-36 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 B-36 borophene surface at room temperature. Unlike the E-g, the Fermi level and work function of the B-36 borophene were not changed detectibly by the process of drug adsorption. The adsorption of cisplatinum on the B-36 sheet weakens in aqueous solution, and the E-ad is -12.3 kcal/mol.