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Issue 24, 2010
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Benchmark calculations of wateracene interaction energies: Extrapolation to the watergraphene limit and assessment of dispersion–corrected DFT methods

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Abstract

In a previous study (J. Phys. Chem. C, 2009, 113, 10242–10248) we used density functional theory based symmetry–adapted perturbation theory (DFT–SAPT) calculations of water interacting with benzene (C6H6), coronene (C24H12), and circumcoronene (C54H18) to estimate the interaction energy between a water molecule and a graphene sheet. The present study extends this earlier work by use of a more realistic geometry with the water molecule oriented perpendicular to the acene with both hydrogen atoms pointing down. We also include results for an intermediate C48H18 acene. Extrapolation of the wateracene results gives a value of −3.0 ± 0.15 kcal mol−1 for the binding of a water molecule to graphene. Several popular dispersion-corrected DFT methods are applied to the wateracene systems and the resulting interacting energies are compared to results of the DFT–SAPT calculations in order to assess their performance.

Graphical abstract: Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods

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Publication details

The article was received on 15 Jan 2010, accepted on 31 Mar 2010 and first published on 22 Apr 2010


Article type: Paper
DOI: 10.1039/C000988A
Citation: Phys. Chem. Chem. Phys., 2010,12, 6375-6381
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    Benchmark calculations of wateracene interaction energies: Extrapolation to the watergraphene limit and assessment of dispersion–corrected DFT methods

    G. R. Jenness, O. Karalti and K. D. Jordan, Phys. Chem. Chem. Phys., 2010, 12, 6375
    DOI: 10.1039/C000988A

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