Abstract
The geometric and electronic structures of dichlorocarbene (CCl2) functionalized BN nanotubes (BNNTs) were studied using density functional theory within the generalized gradient approximation. We found that the CCl2 addition favors slanted B–N bonds in zigzag tubes, and the CCl2-attached BNNTs prefer open rather than closed three-membered-ring (3MR) structures in all the zigzag (n,0) BNNTs studied, whereas closed 3MR structure occurs in the CCl2-attached BN graphene layer. The binding energies decrease with increase of the CCl2 coverage, but the electronic properties of BNNTs do not change significantly, irrespective of the CCl2 coverage.