Quantum-mechanical assessment of the adsorption of nitric oxide molecules on the magnetic carbon nitride (C36N24)− fullerene

We have analyzed the adsorption of nitric oxide molecules ((NO)n; n = 1, 5, 10, and 15) on carbon nitride fullerene (C36N24)− by means of calculations based on the density functional theory (DFT). These results indicate the largest value of EAds = − 1.06 and − 0.85 eV in gas and aqueous phases, respectively, for one adsorbed molecule. However, the saturation point occurs when ten nitric oxide molecules are adsorbed (EAds = − 0.80 eV (gas phase) and − 0.83 eV (aqueous phase)). These CNF–(NO)10 and CNF–(NO)15 systems present a high intrinsic magnetism (3.0 and 4.0 μB), as well as their quantum descriptors indicate a high polarity, low value in the work function and reactivity, and metallic behavior. The latter attractive physic-chemical features open the possibility of applying this anionic and magnetic fullerene as a vehicle/protector of nitric oxide and thus fulfill its correct biological functions.