Behavior of H2O molecule in carbon nanotube/boron nitride nanotube heterostructure

We perform total-energy electronic-structure calculations of a water molecule inside a (7, 7) carbon nanotube/boron nitride nanotube (CNT/BNNT) heterojunction. The van der Waals interaction is also considered in this study. We find that the equilibrium distance between the water molecule and the wall of the CNT (BNNT) is ≈ 3.3 Å, and the encapsulation energy is 0.22 eV (0.25 eV). The energy profile along the tube axis exhibits a dramatic change in the vicinity of the heterojunction. A speed change of water flow is expected to occur near the heterojunction. Such information would provide valuable insight in nanostructure design for nanofluidics.