Adsorption of corannulene on graphene
Issued Date
2024-06-01
Resource Type
eISSN
26670569
Scopus ID
2-s2.0-85186958488
Journal Title
Carbon Trends
Volume
15
Rights Holder(s)
SCOPUS
Bibliographic Citation
Carbon Trends Vol.15 (2024)
Suggested Citation
Sripaturad P., Thamwattana N., Karton A., Stevens K., Baowan D. Adsorption of corannulene on graphene. Carbon Trends Vol.15 (2024). doi:10.1016/j.cartre.2024.100334 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/97608
Title
Adsorption of corannulene on graphene
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Author's Affiliation
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Abstract
Graphene 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.