Research Article
Nucleation Mechanisms of Aromatic Polyesters, PET, PBT, and PEN, on Single-Wall Carbon Nanotubes: Early Nucleation Stages
Table 3
Interaction energies for face-to-face configuration of DET, DBT, and DND on armchair and zigzag nanotubes.
| Nanotube | | | Interaction energy (kcal/mol) |
CNT diameter (Å) |
CNT length (Å) | DET | DBT | DND |
| 449 armchair | 5.42 | 22.14 | −4.73 | −5.80 | −5.15 | 559 armchair | 6.78 | 22.14 | −4.02 | −5.14 | −4.51 | 805 zigzag | 6.26 | 21.30 | −4.03 | −5.88 | −4.37 | 1005 zigzag | 7.83 | 21.30 | −16.49 | −12.45 | −19.31 |
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