Conformational behavior of ethane molecule encapsulated in a nanotube

Investigation of conformation transformations of ethane molecule in single-wall carbon nanotubes by the hybrid DFT method PBE/3z showed that the parameters and the character of the nanotube (length, diameter, open, closed, or semiopened) affect the conformational behavior of the encapsulated molecule leveling the difference in the energy or even resulting in the inversion of the relative stability of the staggered and eclipsed forms.