Structural and electronic properties of MnO3(4) superhalogen clusters embedded in graphene

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO x doped monatomic γ‐graphyne

“…In addition, Jahn-Teller distortion is also observed after TiO x clusters substitution as evident through unequal equatorial Ti-O and Ti-C bond distances of various systems shown in Figure 2A-C, respectively. 56,[58][59][60] Obtained geometries of TiO x clusters (ie, TiO, TiO 2 , and TiO 3 ) doped γ-graphynes agree well with earlier reports [61][62][63] suggesting that, our calculation technique and structures are accurate enough to investigate further in this regard. It is worth nothing that, even having local deformation and Jahn-Teller distortion after TiO x cluster substitution, the 2D planar structure of γ-graphyne is maintained.…”

“…Through relaxed structures, it could be realized that substitutional TiO x clusters induce local deformation, and variation in C‐C atom bond lengths of host γ‐graphyne sheet. In addition, Jahn‐Teller distortion is also observed after TiO x clusters substitution as evident through unequal equatorial Ti‐O and Ti‐C bond distances of various systems shown in Figure 2A‐C, respectively 56,58‐60 . Obtained geometries of TiO x clusters (ie, TiO, TiO 2 , and TiO 3 ) doped γ‐graphynes agree well with earlier reports 61‐63 suggesting that, our calculation technique and structures are accurate enough to investigate further in this regard.…”

“…This query can be responded by calculating binding energies (E b ) of all TiO x cluster-doped γ-graphynes and observe their stability through obtained E b values. E b can be calculated by using following expression 60 : doped γ-graphynes are enlisted in Table 1; and as evident from binding energy values, all TiO x -γ-graphyne hybrid systems carry negative binding energies, which indicates that TiO x cluster substitution in γ-graphyne is thermodynamically stable. [29][30][31][32]60 Furthermore, binding energy also defines the bonding strength, these two parameters are linked empirically.…”

“…E b can be calculated by using following expression 60 : doped γ-graphynes are enlisted in Table 1; and as evident from binding energy values, all TiO x -γ-graphyne hybrid systems carry negative binding energies, which indicates that TiO x cluster substitution in γ-graphyne is thermodynamically stable. [29][30][31][32]60 Furthermore, binding energy also defines the bonding strength, these two parameters are linked empirically. Stable binding energy defines a stronger bond binding and inert-molecular distance of bonding entities.…”

“…This query can be responded by calculating binding energies ( E b ) of all TiO x cluster‐doped γ‐graphynes and observe their stability through obtained E b values. E b can be calculated by using following expression 60 : …”