DFT geometry optimisation with ASE/GPAW, PBE, D3 dispersion and BJ damping
Cu-PTT nanosheet powder · Nanosheet
Plane-wave cutoff 400 eV, real-space grid 0.14 A, periodic boundary conditions, BFGS optimisation until forces below 0.05 eV.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Calculated interlayer distanceMarked as a best value within this paper | 4.68 A | — | — | Caption Exact Reported | S8 · Supporting Information · Figure S6 |