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.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Vincent MA,Hillier IHdoi
10.1021/ci5003729subject
Has Abstractpub_date
2014-08-25 00:00:00pages
2255-60issue
8eissn
1549-9596issn
1549-960Xjournal_volume
54pub_type
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