Ammonia Borane in Nanotubes: The Preference of Eclipsed Conformation

Abstract

The DFT PBE/3ζ modeling of conformational transformations of an ammonia borane molecule BH₃ ← NH₃ in model single-layer carbon nanotubes indicates an unusual shift of conformational equilibrium to the eclipsed form. In cluster, the В ← N coordination bond demonstrates a noticeable decrease in length and an increase in its order. The increasing diameter of nanoobject weakens the observed effects and shifts conformation equilibrium to the staggered conformer.