Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes.
DFT calculations using the WB97XD and CAM-B3LYP functional and the basis set 6-31G(d,p) were performed to study the interaction between the X2(X=F or Cl) molecule and boron nitrogen nanotubes (BNNTs). Each molecule was confined within BNNTs with different dimensions in either parallel or perpendicular positions along the nanotube axis. The interaction between X2 molecule and the BNNT nanotube differed according to the extension of the confinement space and the molecular orientation. Unlike Cl2, F2 forms a very stable complex with the (4,4) and (5,5) BNNTs. The van der Waals interactions of the X2 molecule with the BNNT leads to charge transfer and a change in the charge distribution in the X2 molecule, producing a new detectable infrared signal of the X-X bond stretch that is nanotube’s diameter dependent.
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