DFT electronic structure with PBE-D3, PAW pseudopotentials, VASP, 350 eV cutoff
Ac@[Ca-NDI] MOCF DFT primitive-cell model · Model
Geometry optimisation with 1x1x1 k-point grid; electronic band structures and DOS calculated using a denser Vaspkit-generated k-point grid.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Calculated bandgap of Ac@[Ca-NDI] MOCF | 1.14 eV | — | — | Text Exact Reported | main p.2, article p.4445 · Results and discussion · Fig. 2 |
| Calculated bandgap of Ca-NDI MOF | 1.41 eV | — | — | Text Exact Reported | main p.2, article p.4445 · Results and discussion · Fig. 2 |