▎ 摘　　要

Phosphorous-doped graphene can form a covalent dative bond with the electron acceptor, C-60 molecule. On the other hand, C-60 on graphene and N-doped graphene surfaces can only form vdW complexes. State-of-the-art quantum-chemical techniques have been used to characterise the nature of the P-C dative bond. A considerable amount of charge transfer from the P-Gr surface to C-60 has been observed. This complex formation may enable enhancement in the optical limiting response with potential application in energy harvesting. The stability of the P-C dative bond has been assessed using DFT-D molecular dynamics simulations at 300 K for 10 ps.