Fig. 2: Azulenoid kekulene carbon (AKC) with the corresponding porous azulenoid kekulene (PAK) and porous graphene (PG).
From: Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene
PBE optimized structures of (a) AKC-[3,3], (b) PAK-[3,3], and (c) PG-[3,3] materials. Pentagons and heptagons are shown with red and blue colors, respectively. The coronene units inside the AK unit are shown with gray color, whereas the graphene matrix is colored white. d–f The corresponding HSE electronic band structure diagrams of the three materials. In the band structure diagrams (d–f), the blue and orange lines show the valence and conduction bands, respectively. In the band structure diagram of AKC-[3,3] (d), the circles mark the location of the orbital diagrams: g the valence band, h the conduction band immediately above the Fermi level, and i the conduction band immediately above the second gap. In (g)–(i), the yellow and blue colors show positive and negative regions, respectively, of the real electronic wavefunctions at the Γ point. The isosurface value for the wavefunctions is 3 × 10−5.
