Phenol interaction with different nano-cages with and without an electric field: a DFT study

The adsorption properties of the phenol molecule (C6H5OH) upon the outer surfaces of C-24, B12P12, B12N12, Al12N12, and Al12P12 were investigated using density functional theory calculations. Our calculations reveal that the phenol molecule can be chemisorbed on the sidewalls of Al12N12 and Al12P12 with adsorption energies of -1.03 and -0.76 eV, respectively. While the adsorption energy of C6H5OH on Al12N12 is typically more than that of Al12P12 cluster. We also considered the adsorption of the C6H5OH molecule under a strong electric field over Al12N12. The results indicate that Al12N12 has high sensitivity to the phenol molecule in the presence of an electric field.