The non-covalent functionalisation of carbon nanotubes studied by density functional and semi-empirical molecular orbital methods including dispersion corrections

Jonathan P. McNamara, Raman Sharma, Mark A. Vincent, Ian H. Hillier, Claudio A. Morgado

    Research output: Contribution to journalArticlepeer-review

    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. © the Owner Societies.
    Original languageEnglish
    Pages (from-to)128-135
    Number of pages7
    JournalPhysical Chemistry Chemical Physics
    Volume10
    Issue number1
    DOIs
    Publication statusPublished - 2008

    Keywords

    • GAUSSIAN-BASIS SETS
    • INTERACTION ENERGIES
    • ACCURATE DESCRIPTION
    • BASE-PAIRS
    • FULL RANGE
    • COMPLEXES
    • ADSORPTION
    • BUNDLES
    • BIOMOLECULES
    • PARAMETERS

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