In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT)calculationsatwB97XD/6-31+G(d, p)computational level. Adsorption of Schiff bases on the surface of B12N12 nanocage leads to one local minimum with the adsorption energy in the range of−63.61 and−157.37 kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties,andthermodynamicparametersofstudiedcomplexeshasbeenreported.Ingeneral,adsorptionofH2C=N–C6H4–R Schiff bases on B12N12 nanocage is stronger than adsorption of R2C=N–C6H5 moieties. The result of present study may be used for surface modification of B12N12 nanocage based on interaction with Schiff bases.
