Research Article
Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters
Table 1
Bond length, binding energy, and HOMO-LUMO gap of dimers.
| Dimer | BL | BE (eV) | HOMO-LUMO gaps (eV) |
| Au2 | 2.47 | 3.12 | 1.95 | Te2 | 2.54 | 4.80 | 2.64 | Se2 | 2.16 | 5.75 | 3.27 | Cd2 | 3.09 | 2.22 | 3.15 | CdSe | 2.32 | 2.29 | 0.31 | AuCd | 2.55 | 1.46 | 2.81 | AuSe | 2.26 | 3.99 | 1.57 | CdTe | 2.50 | 1.90 | 0.27 |
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