Electronic properties of B12N12 fullerene-like nanoclusters functionalized with Schiff bases: a DFT study

In the present study, electronic properties of B12N12 nanocage functionalized with Schiff bases are studied by means of density functional theory (DFT) calculations at wB97XD/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 -157.37kJ/mol. Effect of substitution of Schiff bases with electron-donating and electron-withdrawing groups on the adsorption energy, electronic properties, and thermodynamic parameters of studied complexes has been reported. In general, adsorption of H2C=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.