Computational Modelling — Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering

5 measurement groups · 10 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Ni-nOctyl computational model · Model

Universal force field, Ewald electrostatics, 0 GPa external pressure

Context: model system
Measurement source: p005 · Materials Studio · Figure 1 and Supplementary Figures 3-4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-1EG Forcite c parameter	4.166 Å	—	—	Text Exact Reported	p005 · Materials Studio · Figure 1 / Supplementary Figure 3
Ni-2EG Forcite c parameter	4.183 Å	—	—	Text Exact Reported	p005 · Materials Studio · Figure 1 / Supplementary Figure 3
Ni-3EG Forcite c parameter	4.289 Å	—	—	Text Exact Reported	p005 · Materials Studio · Figure 1 / Supplementary Figure 3
Ni-nBu Forcite c parameter	4.331 Å	—	—	Text Exact Reported	p005 · Materials Studio · Figure 1 / Supplementary Figure 3
Ni-nOctyl Forcite c parameter	4.406 Å	—	—	Text Exact Reported	p005 · Materials Studio · Figure 1 / Supplementary Figure 3

Cu-1EG computational model · Model

PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m

Context: model system
Measurement source: p005 · Computational Methods · Supplementary Table 5 / Figures 4, S34-S35

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT-optimised c lattice parameter	c = 3.919 Å	—	—	SI Table Exact Reported	p026 · Supplementary Table 5 · Supplementary Table 5

Ni-1EG computational model · Model

PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m

Context: model system
Measurement source: p005 · Computational Methods · Supplementary Table 5 / Figures 4, S34-S35

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated band gap range for 2D cMOFs	0.30 to 0.43 eV	—	—	Text Range	p007 · Results and Discussion · Figure 4
DFT-optimised c lattice parameter	c = 4.0118 Å	—	—	SI Table Exact Reported	p026 · Supplementary Table 5 · Supplementary Table 5

Ni-2EG computational model · Model

PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m

Context: model system
Measurement source: p005 · Computational Methods · Supplementary Table 5 / Figures 4, S34-S35

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT-optimised c lattice parameter	c = 4.0501 Å	—	—	SI Table Exact Reported	p026 · Supplementary Table 5 · Supplementary Table 5

Ni-nBu computational model · Model

PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m

Context: model system
Measurement source: p005 · Computational Methods · Supplementary Table 5 / Figures 4, S34-S35

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT-optimised c lattice parameter	c = 4.1308 Å	—	—	SI Table Exact Reported	p026 · Supplementary Table 5 · Supplementary Table 5