Investigation of the influence of Br- and As-doped silica single-wall nanotubes: Hartree–Fock method

Synthesis of silica single-wall nanotubes was reported based on single-membered ring (single unit cell) with the element As. These results are supported by performing the Hartree–Fock/6-311G method. The electronic structure, optical band gaps, hardness (η) and softness (S) are discussed. No difference in the computed bond length and angle of doped silica was found. Doping of As and Br atoms leads to a decrease in the energy gap of pure silica. This will make the silica doped with Br and As molecules not require more energy to be excited. (author)