DFT geometry optimisation and charge-carrier insertion
TTF-hybrid-MOF computational blank · Model
VASP 6.4; GGA-PBE; PAW; DFT-D3(BJ); 500 eV cutoff and 3x3x1 k-point mesh for geometry optimisation; 400 eV and 1x1x1 for screening
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| optimised cell volume s_ttf_hybrid_model_blank | 2111.67 A^3 (1.000) | — | — | SI Table Exact Reported | S46 · Table S6 |
| optimised cell volume s_ttf_hybrid_model_clo4 | 2091.30 A^3 (0.990) | — | — | SI Table Exact Reported | S46 · Table S6 |
| optimised cell volume s_ttf_hybrid_model_li | 2125.99 A^3 (1.007) | — | — | SI Table Exact Reported | S46 · Table S6 |
| optimised cell volume s_ttf_hybrid_model_na | 2130.79 A^3 (1.009) | — | — | SI Table Exact Reported | S46 · Table S6 |
| optimised cell volume s_ttf_hybrid_model_pf6 | 2105.44 A^3 (0.997) | — | — | SI Table Exact Reported | S46 · Table S6 |
| single-ion insertion volume-change conclusion | minute volume changes upon insertion of a single charge carrier (<1%) | — | — | Text Approximate | 8 · Table S6 |