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

摘要

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 Hartreea??Fock/6-311G method. The electronic structure, opticalband gaps, hardness ($eta$) 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.