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We are focusing our calculations on the structural stabilities and electronic properties of 26 novel B n N m C 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 C 20 and its analogues show that except B 2 N 2 C 16 (1) and B 2 N 2 C 16 (2), all other heterofullerenes are true minima. The heats of atomization energies, binding energy, band gaps (ΔE HOMO-LUMO ), aromaticity, nucleusindependent 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." B 5 N 5 C 10 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.

[6]n Cyclacenes and short zigzag [6]n carbon nanotubes (n = 5–10) have unstable singlet open‐shell (Sos) ground states. We have boosted their stability by implementing altering Ge―C bonds that acquire Scs ground states with larger band gap (ΔELUMO–HOMO) at B3LYP and BPW91 levels of theory. Fascinatingly, homodesmic calculations indicated release of almost two folds of strain energy upon substitution of germanium for carbon. This may turn the green lights for synthesis of germanium–carbon cyclacenes and short zigzag nanotubes. Copyright © 2014 John Wiley & Sons, Ltd.

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