Table 3. Energy of HOMO (EHOMO), Energy of LUMO (ELUMO), EA, IP, Electrophilicity Index (ω), Chemical Potential (μ), Chemical Softness (σ), and Chemical Hardness (η)a.
| system | EHOMO | ELUMO | band gap | IP | EA | σ | η | μ | ω |
|---|---|---|---|---|---|---|---|---|---|
| C59Au | –6.4001 | –3.1669 | 3.2333 | 6.4001 | 3.1669 | 0.3093 | 1.6166 | –4.7835 | 7.0770 |
| C59Hf | –6.4543 | –2.6844 | 3.7699 | 6.4543 | 2.6844 | 0.2653 | 1.8849 | –4.5693 | 5.5384 |
| C59Hg | –6.6246 | –3.7742 | 2.8504 | 6.6246 | 3.7742 | 0.3508 | 1.4252 | –5.1994 | 9.4843 |
| C59Ir | –6.1637 | –2.9176 | 3.2461 | 6.1637 | 2.9176 | 0.3081 | 1.6230 | –4.5406 | 6.3515 |
| C59Os | –6.9335 | –3.0695 | 3.8640 | 6.9335 | 3.0695 | 0.2588 | 1.9320 | –5.0015 | 6.4737 |
| C59Pt | –6.4415 | –3.0695 | 3.3720 | 6.4415 | 3.0695 | 0.2966 | 1.6860 | –4.7555 | 6.7065 |
| C59Re | –6.8336 | –2.9489 | 3.8847 | 6.8336 | 2.9489 | 0.2574 | 1.9424 | –4.8913 | 6.1586 |
| C59W | –6.3498 | –3.0466 | 3.3032 | 6.3498 | 3.0466 | 0.3027 | 1.6516 | –4.6982 | 6.6823 |
| CH4N2S@C59Au (A1) | –6.0619 | –2.6014 | 3.4605 | 6.0619 | 2.6014 | 0.2890 | 1.7303 | –4.3317 | 5.4221 |
| CH4N2S@C59Hf (H1) | –6.1778 | –2.4332 | 3.7446 | 6.1778 | 2.4332 | 0.2671 | 1.8723 | –4.3055 | 4.9504 |
| CH4N2S@C59Hg (H2) | –6.0009 | –2.3595 | 3.6414 | 6.0009 | 2.3595 | 0.2746 | 1.8207 | –4.1802 | 4.7987 |
| CH4N2S@C59Ir (I1) | –5.5732 | –2.504 | 3.0692 | 5.5732 | 2.5040 | 0.3258 | 1.5346 | –4.0386 | 5.3142 |
| CH4N2S@C59Os (O1) | –6.4867 | –2.5138 | 3.9729 | 6.4867 | 2.5138 | 0.2517 | 1.9865 | –4.5003 | 5.0976 |
| CH4N2S@C59Pt (P1) | –5.9166 | –4.0170 | 1.8996 | 5.9166 | 4.0170 | 0.5264 | 0.9498 | –4.9668 | 12.9865 |
| CH4N2S@C59Re (R1) | –6.4162 | –2.4673 | 3.9489 | 6.4162 | 2.4673 | 0.2532 | 1.9745 | –4.4418 | 4.9961 |
| CH4N2S@C59W (W1) | –6.9958 | –3.1329 | 3.8629 | 6.9s958 | 3.1329 | 0.2589 | 1.9315 | –5.0644 | 6.6395 |
a
All units in electron Volt (eV).