Structural and electronic properties of F-decorated γ-Bnyne
Volume Title: 1
1Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Iran
2Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Iran and Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iran
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.