Research Article
Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process
Table 2
The energy of CNT,
,
, band gap, electronegativity, and hardness.
| CNT | (eV) | (eV) | (eV) | (eV) | (eV) | (eV) |
| (5, 5) | −20625.723 | −7.037 | −1.885 | 5.152 | 4.461 | 2.576 | (6, 6) | −24752.264 | −7.216 | −1.844 | 5.372 | 4.530 | 2.686 | (7, 7) | −28878.628 | −7.329 | −1.829 | 5.500 | 4.579 | 2.750 | (8, 0) | −33000.144 | −5.068 | −3.391 | 1.677 | 4.229 | 0.839 | (10, 0) | −41253.453 | −5.139 | −3.664 | 1.475 | 4.401 | 0.737 | (12, 0) | −49506.114 | −4.490 | −4.262 | 0.228 | 4.376 | 0.114 |
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