FIRST-PRINCIPLES SIMULATIONS OF ENDOHEDRAL BROMINE IN BC3 NANOTUBES

Using first-principles calculations, we investigate the stability of c omposite systems consisting of BC3 nanotubes with a linear chain of br omine atoms inside. For the BC3 (n,n) nanotubes considered here (n = 2 , 3, 4), we find that the binding energy per bromine atom exceeds its corresponding value in solid, liquid-phase, or gas-phase bromine. Char ge transfer from the BC3 nanotube to the bromine chain results in hole pockets in the valence sigma bands of the BC3 wall.