Sripaturad P.Thamwattana N.Karton A.Stevens K.Baowan D.Mahidol University2024-03-142024-03-142024-06-01Carbon Trends Vol.15 (2024)https://repository.li.mahidol.ac.th/handle/20.500.14594/97608Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-down orientation. Here we use both the Lennard-Jones potential (pair-wise dispersion model) and density functional theory calculations to show that corannulene at a distance further away from graphene can adopt various orientations to optimise its interaction with graphene.Materials ScienceChemistryArticleSCOPUS10.1016/j.cartre.2024.1003342-s2.0-8518695848826670569