Theoretical studies on interaction between methanol and functionalized single-walled carbon nanotubes

We study the adsorption of a methanol molecule on single-walled carbon nanotubes (SWCNTs) with various diameters and chiral angles by using the density functional theory based calculations. We find that methanol prefers to be adsorbed physically on the exterior surface of chiral nanotubes in comparison to the armchair and zigzag tubes with binding energy of about -2.76 kcal/mol, which is consistent with recent experimental and theoretical investigation results. We further consider the adsorption of methanol on the exterior surface and edge site of functionalized SWCNTs. The obtained results indicate that the binding energy of methanol is significantly increased for adsorption on the sidewall of functionalized nanotubes. It is also found that the adsorption of methanol at the edge site of both functionalized and pristine SWCNT is remarkably different (chemisoption process) in comparison to the exterior sidewall of the tubes. Furthermore, the electronic structures and Mulliken charge population of the considered complexes at their ground state are discussed within the context.