Spin-polarised periodic DFT using VASP 5.4.4, PBE-D3, PAW, Hubbard Ueff = 4.0 eV for Cu d electrons
Cu3(HHTP)(THQ) periodic DFT model · Model
Plane-wave cut-off 500 eV; force convergence 0.01 eV/Angstrom; 1x1x3 Monkhorst-Pack mesh; ferromagnetic spin within a layer and antiferromagnetic between neighbouring layers.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Relative stability of AB slipped-parallel stacking versus AA stacking | AB slipped-parallel stacking is ~0.37 eV lower than AA-stacking | — | — | Caption Approximate | 9 · Figure S6 caption · Figure S6 |