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

► Dispersion corrected DFT suitable for description of weak tube-alcohol interactions. ► Ethanol binds stronger to nanotubes than methanol. ► Endohedral adsorption site in carbon nanotubes is favoured over exohedral. ► Binding energies depend on tube diameter. ► Graphene-alcohol interaction is maximum for exo- and minimum for endo-complexes.