Catalytic effect of graphene on the inversion of corannulene using a continuum approach with the Lennard-Jones potential

P Sripaturad and A Karton and K Stevens and N Thamwattana and D Baowan and BJ Cox, NANOSCALE ADVANCES, 5, 4571-4578 (2023).

DOI: 10.1039/d3na00349c

The catalytic effect of graphene on the corannulene bowl-to-bowl inversion is confirmed in this paper using a pair-wise dispersion interaction model. In particular, a continuum approach together with the Lennard-Jones potential are adopted to determine the interaction energy between corannulene and graphene. These results are consistent with previous quantum chemical studies, which showed that a graphene sheet reduces the barrier height for the bowl-to-bowl inversion in corannulene. However, the results presented here demonstrate, for the first time, that the catalytic activity of graphene can be reproduced using pair-wise dispersion interactions alone. This demonstrates the major role that pair-wise dispersion interactions play in the catalytic activity of graphene.

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