Geometry relaxations are carried out without any symmetry constraints, and all atoms in the perfect, Al- and Ga-doped BN nanotubes were allowed to optimize, as well as the atoms in the CNCl molecule.
Geometry relaxations are carried out without any symmetry constraints, and all atoms in theperfect, Al- and Ga-doped BN nanotubes were allowed to optimize, as well as the atoms in the CNClmolecule.