Interaction of the alcohol molecules methanol and ethanol with single-walled carbon nanotubes – A computational study

Interactions of a primary alcohol molecule, methanol (MeOH) or ethanol (EtOH), with the outer (exohedral) and inner (endohedral) sides of various armchair single-walled carbon nanotubes (SWCNTs), with diameters from 0.53 to 1.62 nm, are investigated by means of density functional theory including an empirical energy correction for dispersion (DFT-D). In a previous computational study, the accuracy of this DFT-D approach was demonstrated by benchmarking it to high-level wavefunction calculations on model systems for the SWCNT–MeOH interaction. In the present study, for both alcohols, endohedral adsorption sites are found to be favoured over the exohedral ones.