Interaction of Cation-Encapsulated Single-Walled Carbon Nanotubes with Small Polar Molecules

Abstract

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, H 2 O, CH 3 OH, CH 3 SH). The calculations reveal that in the case of H 2 O and CH 3 OH their complexes with M@SWNT are more stable than those without internal encapsulated cation species. On the contrary, in the case of HF and CH 3 SH the complex stability decreases, but the interaction energies remain favorable with respect to dissociation of the solvents.