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

• Published in: Physical chemistry chemical physics : PCCP Vol. 10; no. 1; p. 128
• Main Authors: McNamara, Jonathan P, Sharma, Raman, Vincent, Mark A, Hillier, Ian H, Morgado, Claudio A
• Format: Journal Article
• Language: English
• Published: England 01-01-2008
• Subjects: Adsorption; Alkanes - chemistry; Computer Simulation; Gases - chemistry; Hydrocarbons, Aromatic - chemistry; Models, Chemical; Models, Molecular; Molecular Structure; Nanotubes, Carbon - chemistry; Quantum Theory; Semiconductors; Surface Properties; Water - chemistry
• ISSN: 1463-9076
• DOI: 10.1039/b711498b

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.