where EPhos, EFullerene, and EPhos-Fullerene are the total energies of the free phosphorene, free fullerenes, and the complex, respectively; ZPE stands for the zero-point energy correction. Thus, the more positive the Eads values, the more stable the complex is. The counterpoise correction was used to avoid BSSE in the Eads values . Adsorption energies were further decomposed by the second-generation energy decomposition analysis based on absolutely localized molecular orbitals (ALMO-EDA) of the Q-Chem5.2 program at the PBE-D3/def2-TZVP level . Hence, the adsorption energy for one AB complex expresses as :