title: The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections.
abstract: Density functional theory (DFT-D) and semi-empirical (PM3-D) methods having an added empirical dispersion correction have been used to study the binding of a series of small molecules and planar aromatic molecules to single-walled carbon nanotubes (CNTs). For the small molecule set, the PM3-D method gives a mean unsigned error (MUE) in the binding energies of 1.2 kcal mol(-1) when judged against experimental reference data for graphitic carbon. This value is close to the MUE for this method compared to high-level ab initio data for biological complexes. The PM3-D and DFT-D calculations describing the adsorption of the planar organic molecules (benzene, bibenzene, naphthalene, anthracene, TCNQ and DDQ) on the outer-walls of both semi-conducting and metallic CNTs give similar binding energies for benzene and DDQ, but do not display a stronger adsorption on [6,6] compared to [10,0] structures shown by another DFT study.
authors: School of Chemistry, University of Manchester, Oxford Road, Manchester, UK M13 9PL.
authors: Jonathan P
authors: JP
authors: McNamara
authors: Raman
authors: R
authors: Sharma
authors: Mark A
authors: MA
authors: Vincent
authors: Ian H
authors: IH
authors: Hillier
authors: Claudio A
authors: CA
authors: Morgado
mesh_terms: D000327:Adsorption; D000473:Alkanes / Q000737:chemistry; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry; D006841:Hydrocarbons, Aromatic / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory; D012666:Semiconductors; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D000473:Alkanes; D005740:Gases; D006841:Hydrocarbons, Aromatic; D037742:Nanotubes, Carbon; D014867:Water