P-Doped graphene–C60 nanocomposite: a donor–acceptor complex with a P–C dative bond

Abstract

Phosphorous-doped graphene can form a covalent dative bond with the electron acceptor, C₆₀ molecule. On the other hand, C₆₀ 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 C₆₀ 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.