Research Article
Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport
Table 1
HOMO-LUMO gaps
for various cubane-based oligomers constructed from two and four fragments.
| | Radical | (eV) | | Dimers | Tetramers | | NTBM | DFT/PBE/6-31+G(d,p) | NTBM | DFT/PBE/6-31+G(d,p) |
| | H (pristine chain) | 5.17 | 5.31 | 4.91 | 5.02 | | CH3 | 5.05 | 5.06 | 4.80 | 4.81 | | OH | 4.59 | 4.34 | 4.38 | 4.13 | | NH2 | 4.49 | 3.92 | 4.27 | 3.73 | | CN | 3.40 | 5.21 | 3.33 | 4.97 | | COOH | 3.01 | 3.64 | 2.98 | 3.62 | | NO2 | 2.27 | 3.20 | 2.25 | 3.06 | | NO | 0.60 | 1.17 | 0.60 | 1.08 |
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