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.

Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences v v i Flemingovo nám 2 16610 Prague 6 Czech Republic

IT4Innovations VŠB Technical University of Ostrava 17 listopadu 2172 15 70800 Ostrava Poruba Czech Republic

Maulana Abul Kalam Azad Universsity of Technology West Bengal Simhat Haringhata 741249 WB India

Regional Centre of Advanced Technologies and Materials Czech Advanced Technology and Research Institute Palacký University Olomouc Křížkovského 511 8 Olomouc 77900 Czech Republic

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Striking Impact of Solvent Polarity on the Strength of Hydrogen-Bonded Complexes: A Nexus Between Theory and Experiment

The stability of covalent dative bond significantly increases with increasing solvent polarity