title: Binding of pollutant aromatics on carbon nanotubes and graphite.
abstract: 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.
authors.affiliation: School of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, United Kingdom.
authors.forename: Anitha
authors.initials: A
authors.lastname: Ramraj
authors.forename: Ian H
authors.initials: IH
authors.lastname: Hillier
mesh_terms: D000327:Adsorption; D004785:Environmental Pollutants / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D004785:Environmental Pollutants; D006841:Hydrocarbons, Aromatic; D037742:Nanotubes, Carbon; D006108:Graphite