DFT with SIESTA; GGA-PBE; DZP basis; norm-conserving pseudopotentials; DFT-D2
NMOF-1 DFT chain and pi-stack model · Model
400 Ry mesh cut-off; 20 A vacuum in all three directions; chain and pi-stack models
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Al work function used for Schottky analysis | -4.08 eV | — | — | Text Exact Reported | 5-6 · Results and Discussion · Figure 3a |
| Fermi energy of chain model | -3.34 eV | — | — | Text Exact Reported | 5-6 · Results and Discussion · Figure 3a |
| Fermi energy of stack model | -3.46 eV | — | — | Text Exact Reported | 5-6 · Results and Discussion · Figure 3a |
| Fermi to LUMO energy difference in 1D chain | 0.90 eV | — | — | Text Exact Reported | 5-6 · Results and Discussion · Figure 3a |
| field-dependent HOMO-LUMO gap trend | HOMO-LUMO gap decreased progressively upon increasing voltage up to a certain extent | — | — | Text Qualitative | 6 · Results and Discussion · Figure S22 |
| calculated HOMO-LUMO gap | 1.63 eV | — | — | Text Exact Reported | 5-6 · Results and Discussion · Figure 3a |
| HOMO to Fermi energy difference in 1D chain | 0.98 eV | — | — | Text Exact Reported | 5-6 · Results and Discussion · Figure 3a |
| optimised stacked-molecule interlayer distance | 3.4 A | — | — | Text Exact Reported | 4 · Results and Discussion · Figure S14 |
| DFT mesh cutoff | 400 Ry | — | — | Text Exact Reported | 8-9 · Computational Details |
| stack formation energy | 0.71 eV | — | — | Text Exact Reported | 4 · Results and Discussion · Figure S14 |
| DFT vacuum spacing | 20 A | — | — | Text Exact Reported | 8-9 · Computational Details |
| optimised Zn-Zn distance along coordination chain | 23.5 A | — | — | Text Exact Reported | 4 · Results and Discussion · Figure S14 |