Table 4 DFT-derived frontier-orbital energies, electronic descriptors, and dipole moments for the five-adsorbate molecules.
From: Simulation of gas adsorption on single-walled carbon nanotubes
Molecules | HOMO (eV) | LUMO (eV) | EA (eV) | IP (eV) | ω (eV) | Dipole moment (Debye) |
|---|---|---|---|---|---|---|
O2 | − 7.30 | − 5.38 | 5.38 | 7.30 | 20.95 | 0.0000 |
N2 | − 11.95 | − 1.13 | 1.13 | 11.95 | 3.95 | 0.0000 |
CO2 | − 10.47 | − 0.56 | 0.56 | 10.47 | 3.07 | 0.0012 |
H2 | − 11.74 | 2.75 | − 2.75 | 11.74 | 1.40 | 0.0000 |
CH4 | − 10.72 | 0.43 | − 0.43 | 10.72 | 2.37 | 0.0000 |
