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Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects

: Hassan, M.; Walter, M.; Moseler, M.

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Physical chemistry, chemical physics : PCCP 16 (2014), Nr.1, S.33-37
ISSN: 1463-9076
Bundesministerium für Bildung und Forschung BMBF
03X0111C; FUNgraphen
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
density-functional theory; adsorption; pristine; water

The interaction of benzene molecules with various defects in graphene is studied using density functional theory enhanced by two different recent dispersion corrections. Both provide the same qualitative picture: the binding strength of benzene to the various defects is governed by steric hindrance. Our first principles calculations in combination with a simple model predict reduced stabilities of polymer-graphene nanocomposites made of reduced graphene oxides depending on the defect density. Above similar to 15% defect coverage the interaction is lowered to roughly one third as compared to pristine graphene.