Research Article
Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process
Table 3
The energy of CNT with water,
,
, band gap, the interaction energy (
), and the change in band gap.
| | CNT | (eV) | HOMO (eV) | LUMO (eV) | (eV) | (Kcal/mol) | (eV) |
| | (5, 5) | −22693.537 | −4.467 | −1.923 | 2.544 | 3.634 | 2.608 | | (6, 6) | −26819.828 | −6.179 | −1.819 | 4.360 | −4.738 | 1.013 | | (7, 7) | −30946.226 | −6.604 | −1.818 | 4.786 | −5.543 | 0.714 | | (8, 0) | −35067.597 | −5.059 | −3.428 | 1.631 | −2.185 | 0.046 | | (10, 0) | −43320.898 | −5.138 | −3.667 | 1.471 | −2.001 | 0.004 | | (12, 0) | −51573.369 | −4.483 | −4.275 | 0.207 | 2.829 | 0.021 |
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