- Title
- Adsorption of corannulene on graphene
- Creator
- Sripaturad, Panyada; Thamwattana, Ngamta; Karton, Amir; Stevens, Kyle; Baowan, Duangkamon
- Relation
- Carbon Trends Vol. 15, Issue 2024, no. 100334
- Publisher Link
- http://dx.doi.org/10.1016/j.cartre.2024.100334
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2024
- Description
- 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.
- Subject
- graphene; corannulene; Lennard-Jones potential; continuum approach; density functional theory; pair-wise dispersion
- Identifier
- http://hdl.handle.net/1959.13/1518792
- Identifier
- uon:57381
- Identifier
- ISSN:2667-0569
- Rights
- © 2024 The Author(s). Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
- Language
- eng
- Full Text
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