Binding of pollutant aromatics on carbon nanotubes and graphite

Anitha Ramraj, Ian H. Hillier

    Research output: Contribution to journalArticlepeer-review


    The semiempirical PM3 method with dispersive corrections (PM3-D) is used to predict the interaction energy of a number of aromatic pollutants with a graphene surface and with carbon nanotubes. It is found that the dispersive interactions are dominant in determining the magnitude of the interaction and that electron transfer between the adsorbate and the surface is small. Good agreement is found between the calculated interaction energies and the experimental affinities measured in an aqueous environment. © 2010 American Chemical Society.
    Original languageEnglish
    Pages (from-to)585-588
    Number of pages3
    JournalJournal of Chemical Information and Modeling
    Issue number4
    Publication statusPublished - 26 Apr 2010


    • amino-substituted aromatics
    • noncovalent interactions
    • full range
    • adsorption
    • complexes
    • biomolecules
    • functionals
    • dispersion
    • level


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