Table 2. EHOMO, ELUMO, and Energy Gap (ELUMO – EHOMO) of Investigated Sensors and Their Ionic Formsa.
comp. | HOMO | LUMO | energy gap |
---|---|---|---|
SM-1 | –6.889 | –1.912 | 4.977 |
SM-1-an1 | –6.030 | –1.371 | 4.659 |
SM-1-an2 | –6.064 | –1.834 | 4.230 |
SM-1-an3 | –5.723 | –1.403 | 4.320 |
SM-2 | –6.999 | –1.886 | 5.113 |
SM-2-an1 | –6.092 | –1.390 | 4.702 |
SM-2-an2 | –6.172 | –1.820 | 4.352 |
SM-2-an3 | –5.707 | –1.250 | 4.457 |
SM-3 | –6.899 | –1.895 | 5.004 |
SM-3-an1 | –6.009 | –1.330 | 4.679 |
SM-3-an2 | –6.101 | –1.820 | 4.281 |
SM-3-an3 | –5.646 | –1.248 | 4.398 |
Units in eV.