Graphene exhibits high potential for a wide range of applications, for example in electrochemical sensing and water treatment processes. However, due to its hydrophobicity, the material is subject to poor dispersibility in common polar solvents. Recently, non-covalent modification of graphene with β-cyclodextrin has been shown to improve its dispersion in water. We explore the detailed structure of the β-cyclodextrin-graphene interface, employing methods that range from high level quantum chemical approaches to SCC-DFTB and NDDO-based methods. In particular, we consider β-cyclodextrin rim presentation and the nature of its interactions with the π-system of graphene, providing insights into the origin of stability of this promising nanocomposite material.

Nature of the β-cyclodextrin-graphene interface: A quantum chemical analysis

249th National Meeting (2015)

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