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)−20625.723−7.037−1.8855.1524.4612.576
(6, 6)−24752.264−7.216−1.8445.3724.5302.686
(7, 7)−28878.628−7.329−1.8295.5004.5792.750
(8, 0)−33000.144−5.068−3.3911.6774.2290.839
(10, 0)−41253.453−5.139−3.6641.4754.4010.737
(12, 0)−49506.114−4.490−4.2620.2284.3760.114