Table 4. Calculated at the CAM-B3LYP/SRLC Level of Theory Transition Energies and Assignments for the Dopamine-Functionalized Ge84H64 QD with the PCM Solvent Model.
| ΔE (eV) | nature of the transition | oscillator strength | |
|---|---|---|---|
| Ge84H86-DOPred | 3.92 | QD → QD | 0.0400 |
| 4.09 | QD → QD | 0.0312 | |
| 4.13 | QD → QD | 0.0023 | |
| 4.14 | QD → QD | 0.0000 | |
| 4.16 | QD → QD | 0.0090 | |
| 4.17 | QD → QD | 0.0030 | |
| 4.17 | QD → QD | 0.0053 | |
| 4.18 | QD → QD | 0.0011 | |
| 4.19 | QD → QD | 0.0008 | |
| 4.20 | QD → QD | 0.0022 | |
| Ge84H86-DOPox | 2.34 | DOP → DOP | 0.0001 |
| 2.84 | QD → DOP | 0.0402 | |
| 3.16 | QD → DOP | 0.0001 | |
| 3.20 | QD → DOP | 0.0002 | |
| 3.22 | QD → DOP | 0.0005 | |
| 3.31 | QD → DOP | 0.0000 | |
| 3.32 | QD → DOP | 0.0000 | |
| 3.34 | QD → DOP | 0.0000 | |
| 3.51 | QD → DOP | 0.0004 | |
| 3.56 | QD → DOP | 0.0000 |