Effect of curvature and chirality for alkanethiols interaction with single-walled carbon nanotubes: ab initio investigation

First-principles calculations have been performed to investigate the dependence of alkanethioles interaction with single-walled carbon nanotubes (SWCNTs) on nanotube’s type, curvature and chirality. The ab initio calculations at the density functional level of theory can provide useful information about the nature of alkanethioles adsorption in SWCNT selected sites and the binding under different curvatures and chiralities of the tube walls. The author’s results have shown that the affinities of ethanethiol molecule for the semiconducting and metallic SWNTs are rather close, about 10% stronger in the former case. Our first-principles calculations indicate also that the binding energy of alkanthiols is increased for adsorption on larger-diameter CNTs with lower-curvature while, it is decreased for adsorption on the larger-chiral angle one.