Diameter, cohesive energy and the HOMO–LUMO gap for each 4 Å SWCNT.
| Tube configurations | Diameter (Å) | E cohesive (eV) | HOMO–LUMO gap (eV) | |
|---|---|---|---|---|
| This work | Experimental6 | |||
| (3,3) | 4.17 | 4.07 | 4.97 | 1.51 |
| (4,2) | 4.24 | 4.14 | 4.97 | 1.24 |
| (5,0) | 4.02 | 3.93 | 4.94 | 0.28 |
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