Substituent effect on structure,stability, and aromaticity of novel BnNmC20–(n+m) heterofullerenes

We are focusing our calculations on the structural stabilities and electronic properties of 26 novel B_nN_mC_20–(n+m) heterofullerenes, with n, m = 1 ? 5, at B3LYP/6‐311++G** and B3LYP/AUG‐cc‐pVTZ levels of theory. Vibrational frequency calculations on C₂₀ and its analogues show that except B₂N₂C₁₆ (1) and B₂N₂C₁₆ (2), all other heterofullerenes are true minima. The heats of atomization energies, binding energy, band gaps (ΔE_HOMO‐LUMO), aromaticity, nucleus‐independent chemical shifts, thermodynamic stability, kinetic stability against electronic excitation, binding energy as a stability criterion of different configurations, geometrical parameters, conformational structures, conductivity, charge transfer, and possibility for hydrogen storage of these heterofullerenes strongly depend on their number of heteroatoms, topology, filling patterns, and locations as well as “B‐site and N‐site attachments.” B₅N₅C₁₀ contains 5 alternating boron and nitrogen atoms in the equatorial position. It is predicted to be thermodynamically and kinetically the most stable against electron excites. Thus, it is energetically favorable and its electronic properties as well as stabilities make it perhaps a good candidate for an experimental investigation and testing verification.