First principles calculations of a H2 molecule inside boron-nitrogen nanotubes

H2 molecule inside boron-nitrogen nanotubes (BNNT) (2,2), (3,3), (4,4) and (5,5) have been investigated using Density Functional Theory. H2 is introduced perpendicular and parallel to the axis of nanotubes. The most important phenomenon observed are shortening of the HH bond, disappearance of the HH bond activation zone, appearance of a dipole moment in the inclusion complex H2@(n,n) and IR activation of the HH stretching vibration that is nanotube diameter dependent.191