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 language | English |
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Pages (from-to) | 128-135 |
Number of pages | 7 |
Journal | Physical Chemistry Chemical Physics |
Volume | 10 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2008 |
Keywords
- GAUSSIAN-BASIS SETS
- INTERACTION ENERGIES
- ACCURATE DESCRIPTION
- BASE-PAIRS
- FULL RANGE
- COMPLEXES
- ADSORPTION
- BUNDLES
- BIOMOLECULES
- PARAMETERS