Interaction of cation-encapsulated single-walled carbon nanotubes with small polar molecules

In this study, we have investigated the interaction of cation-encapsulated single-walled carbon nanotubes M@SWNT(M = H+, Li+, Na+) with small polar molecules (HF, H2O, CH3OH, CH3SH). The calculations reveal that in the case of H2O and CH3OH their complexes with M@SWNT are more stable than those without internal encapsulated cation species. On the contrary, in the case of HF and CH3SH the complex stability decreases, but the interaction energies remain favorable with respect to dissociation of the solvents.