Structural and Electronic Properties of F-Decorated Γ-Bnyne

Γ-bnyne is geometrically similar to γ-graphyne, but it has different properties# in this work, the electronic and structural properties of the f-decorated γ-bnyne were evaluated using density functional theory (dft)# in the best configuration of the f-decorated bnyne, the f atom is located on the corner of the triangular ring# the band structure plots indicated an impure state was created at the fermi surface and increases the conductivity of the structure# bader charge analysis and the charge density differences demonstrated a charge transfer from the surface to the f atom and an ionic bond between f and b2 atom#