Table 3. Calculated at the CAM-B3LYP/SRLC Level of Theory Transition Energies and Assignments for the Dopamine-Functionalized Ge84H64 QD.
| ΔE (eV) | nature of the transition | oscillator strength | |
|---|---|---|---|
| Ge84H86-DOPred | 3.93 | QD → QD | 0.0186 |
| 4.13 | QD → QD | 0.0114 | |
| 4.13 | QD → QD | 0.0006 | |
| 4.15 | QD → QD | 0.0001 | |
| 4.17 | QD → QD | 0.0020 | |
| 4.18 | QD → QD | 0.0035 | |
| 4.18 | QD → QD | 0.0250 | |
| 4.20 | QD → QD | 0.0010 | |
| 4.24 | QD → QD | 0.0020 | |
| 4.25 | QD → QD | 0.0175 | |
| Ge84H86-DOPox | 2.12 | DOP → DOP | 0.0000 |
| 3.24 | DOP → DOP | 0.0118 | |
| 3.25 | DOP → DOP | 0.0320 | |
| 3.67 | QD → DOP | 0.0001 | |
| 3.71 | QD → DOP | 0.0002 | |
| 3.73 | QD → DOP | 0.0005 | |
| 3.84 | QD → DOP | 0.0000 | |
| 3.84 | QD → DOP | 0.0000 | |
| 3.86 | QD → DOP | 0.0000 | |
| 3.94 | QD → QD | 0.0156 |