spin-polarized DFT using VASP 6.3.1, PBE GGA, PAW, DFT+U
DFT model of hexagonal Fe-HHB · Model
Plane-wave cutoff 520 eV; DFT+U with U = 4 eV and J = 1 eV for Fe d orbitals; Gamma-centred 6x6x8 k grid for optimisation and 12x12x16 for DOS.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Cu-O bond dissociation energy range | ~259-287 kJ/mol | — | — | SI Table Range | SI p5 · Table R1 · Table R1 |
| Cu-S bond dissociation energy | ~274 kJ/mol | — | — | SI Table Approximate | SI p5 · Table R1 · Table R1 |
| DFT direct bandgap | 0.89 eV | — | — | Text Exact Reported | 18193 · Results and Discussion · Figure 3f |
| Fe-O bond dissociation energy range | ~402-428 kJ/mol | — | — | SI Table Range | SI p5 · Table R1 · Table R1 |