Table 2 Electronic properties of the introduced fullerynes and the corresponding fulleranes and fullerenes (in units eV).
From: Predicting the new carbon nanocages, fullerynes: a DFT study
|  | HOMO | LUMO | H–L | µ | IP | EA | χ | η | σ | ω |
|---|---|---|---|---|---|---|---|---|---|---|
Fullerynes | ||||||||||
C80H20 | − 7.07 | 0.15 | 7.22 | − 3.46 | 8.15 | − 1.03 | 3.46 | 3.66 | 0.27 | 1.66 |
C96H24 | − 7.00 | 0.13 | 7.13 | − 3.43 | 7.86 | − 0.94 | 3.43 | 3.56 | 0.28 | 1.65 |
C120H30 | − 6.95 | 0.18 | 7.13 | − 3.38 | 7.84 | − 0.9 | 3.38 | 3.56 | 0.28 | 1.60 |
C144H36 | − 6.90 | 0.18 | 7.08 | − 3.36 | 7.60 | − 0.83 | 3.36 | 3.54 | 0.28 | 1.59 |
Fulleranes | ||||||||||
C20H20 | − 7.08 | 2.01 | 9.09 | − 2.54 | 8.68 | − 3.43 | 2.54 | 4.54 | 0.22 | 0.71 |
C24H24 | − 6.99 | 1.73 | 8.72 | − 2.63 | 8.50 | − 3.1 | 2.63 | 4.36 | 0.23 | 0.79 |
C30H30 | − 6.60 | 1.43 | 8.03 | − 2.58 | 8.00 | − 2.73 | 2.58 | 4.02 | 0.25 | 0.83 |
C36H36 | − 6.48 | 1.09 | 7.57 | − 2.69 | 7.79 | − 2.33 | 2.69 | 3.78 | 0.26 | 0.96 |
Fullerenes | ||||||||||
C20 | − 5.90 | − 4.14 | 1.76 | − 5.02 | 7.64 | 2.45 | 5.02 | 0.88 | 1.14 | 14.32 |
C24 | − 5.96 | − 4.76 | 1.20 | − 5.36 | 7.60 | 3.14 | 5.36 | 0.60 | 1.67 | 23.94 |
C30 | − 5.92 | − 4.66 | 1.26 | − 5.29 | 7.40 | 3.17 | 5.29 | 0.63 | 1.59 | 22.21 |
C36 | − 5.97 | − 4.97 | 1.00 | − 5.47 | 7.38 | 3.55 | 5.47 | 0.50 | 2.00 | 29.92 |
