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Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including

Mark A Vincent¹, Ian H Hillier

¹School of Chemistry, University of Manchester , Manchester M13 9PL, United Kingdom.

Journal of Chemical Information and Modeling

|August 5, 2014

Abstract:

The accurate prediction of the adsorption energies of unsaturated molecules on graphene in the presence of water is essential for the design of molecules that can modify its properties and that can aid its processability. We here show that a semiempirical MO method corrected for dispersive interactions (PM6-DH2) can predict the adsorption energies of unsaturated hydrocarbons and the effect of substitution on these values to an accuracy comparable to DFT values and in good agreement with the experiment. The adsorption energies of TCNE, TCNQ, and a number of sulfonated pyrenes are also predicted, along with the effect of hydration using the COSMO model.

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