title: Functionalization of BN nanotubes with dichlorocarbenes.
abstract: The geometric and electronic structures of dichlorocarbene (CCl(2)) functionalized BN nanotubes (BNNTs) were studied using density functional theory within the generalized gradient approximation. We found that the CCl(2) addition favors slanted B-N bonds in zigzag tubes, and the CCl(2)-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 CCl(2)-attached BN graphene layer. The binding energies decrease with increase of the CCl(2) coverage, but the electronic properties of BNNTs do not change significantly, irrespective of the CCl(2) coverage.
authors: Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, People's Republic of China.
authors: Yafei
authors: Y
authors: Li
authors: Zhen
authors: Z
authors: Zhou
authors: Jijun
authors: J
authors: Zhao