DFT, CP2K PBE/DZVP-MOLOPT with DFT-D3
S-MBA/PbI2@PCN-606 amine-modified crystals · Single Crystal
Optimized MOF, PbI2@MOF, S-MBA and S-MBA/PbI2@MOF; HOMO/LUMO and binding energies estimated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| S-MBA/PbI2@NU-1000 binding energy | -35.52 kJ/mol | — | — | SI Table Exact Reported | S72 · Supplementary Table 1 · Supplementary Table 1 |
| S-MBA/PbI2@PCN-606 binding energyMarked as a best value within this paper | -84.38 kJ/mol | — | — | SI Table Exact Reported | S72 · Supplementary Table 1 · Supplementary Table 1 |
| S-MBA/PbI2@PCN-609 binding energy | -78.55 kJ/mol | — | — | SI Table Exact Reported | S72 · Supplementary Table 1 · Supplementary Table 1 |
| S-MBA/PbI2@PCN-700 binding energy | -44.21 kJ/mol | — | — | SI Table Exact Reported | S72 · Supplementary Table 1 · Supplementary Table 1 |
| computed PbI2@PCN-606 bandgapMarked as a best value within this paper | 1.79 eV | — | — | Caption Exact Reported | S70 · Supplementary Fig. 61 · Supplementary Fig. 61 |
| computed PCN-606 bandgapMarked as a best value within this paper | 2.75 eV | — | — | Caption Exact Reported | S70 · Supplementary Fig. 61 · Supplementary Fig. 61 |
| computed S-MBA bandgap | 4.94 eV | — | — | Caption Exact Reported | S70 · Supplementary Fig. 61 · Supplementary Fig. 61 |
| computed S-MBA/PbI2@PCN-606 bandgapMarked as a best value within this paper | 1.52 eV | — | — | Caption Exact Reported | S70 · Supplementary Fig. 61 · Supplementary Fig. 61 |