Fluorination of BC3 nanotubes: DFT studies
We have studied the adsorption of atomic and molecular fluorines on a BC3 nanotube by using density functional calculations. It was found that the adsorption of atomic fluorine on a C atom of the tube surface is energetically more favorable than that on a B atom by about 0.97 eV. The adsorption of atomic fluorine on both C and B atoms significantly affects the electronic properties of the BC3 tube. The HOMO-LUMO energy gap is considerably reduced from 2.37 to 1.50 and 1.14 eV upon atomic F adsorption on B and C atoms, respectively. Molecular fluorine energetically tends to be dissociated on B atoms of the tube surface. The associative and dissociative adsorption energies of F-2 were calculated to be about -0.42 and -4.79 eV, respectively. Electron emission density from BC3 nanotube surface will be increased upon both atomic and molecular fluorine adsorptions due to work function decrement.
dft f-2 boron carbide nanotube nanostructure