P-Doped graphene-C 60 nanocomposite: a donor-acceptor complex with a P-C dative bond.
Rabindranath LoDebashree MannaPavel HobzaPublished in: Chemical communications (Cambridge, England) (2022)
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.
Keyphrases
- quantum dots
- molecular dynamics simulations
- energy transfer
- carbon nanotubes
- highly efficient
- room temperature
- visible light
- molecular docking
- walled carbon nanotubes
- solar cells
- metal organic framework
- transition metal
- high resolution
- electron transfer
- staphylococcus aureus
- molecular dynamics
- escherichia coli
- human health
- biofilm formation