The adsorption behaviors of phenol on the surfaces of pristine and M-encapsulated B38 borofullerene: DFT investigation

Density functional theory (DFT) calculations using PBE functional have been carried out to investigate the adsorption behaviors of phenol on the surfaces of pristine and M-encapsulated (M= Co and Ni) B38 borofullerene. According to the obtained results, phenol molecule can be adsorbed on pristine B38 with the adsorption energy -48.96 kJ mol-1. On the other hand, encapsulation of Co and Ni considerably increases the absolute adsorption energy values. Further investigations show that dissociation of a hydrogen atom bonded to the oxygen atom in OH group of phenol molecule can be the main reason for significant adsorption energy in encapsulated cages.