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Issue 1, 2014
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Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects

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Abstract

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 ∼15% defect coverage the interaction is lowered to roughly one third as compared to pristine graphene.

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

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Publication details

The article was received on 16 Sep 2013, accepted on 23 Oct 2013 and first published on 25 Oct 2013


Article type: Communication
DOI: 10.1039/C3CP53922A
Citation: Phys. Chem. Chem. Phys., 2014,16, 33-37
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    Interactions of polymers with reduced graphene oxide: van der Waals binding energies of benzene on graphene with defects

    M. Hassan, M. Walter and M. Moseler, Phys. Chem. Chem. Phys., 2014, 16, 33
    DOI: 10.1039/C3CP53922A

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