Computational Modelling — Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks

7 measurement groups · 20 results

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

Ni3(HATI_C1)2 computational model · Model

Layer-stacked Ni3(HATI_CX)2 model; DFTB/HSE06/PBE-D3BJ/VASP/BoltzTraP2 workflows as described.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
average interlayer band dispersion near Fermi levelMarked as a best value within this paper	0.17 eV	—	—	Text Exact Reported	3 · Results · Fig. 2d-f
bulk average effective massMarked as a best value within this paper	1.1 m0	—	—	Text Exact Reported	3 · Results · Fig. 2g
theoretical bulk band gap	0.09 eV	—	—	Text Exact Reported	3 · Results · Fig. 2d-f

Ni3(HATI_C3)2 computational model · Model

Layer-stacked Ni3(HATI_CX)2 model; DFTB/HSE06/PBE-D3BJ/VASP/BoltzTraP2 workflows as described.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
average interlayer band dispersion near Fermi level	0.12 eV	—	—	Text Exact Reported	3 · Results · Fig. 2d-f
bulk average effective mass	5.9 m0	—	—	Text Exact Reported	3 · Results · Fig. 2g
theoretical bulk band gap	0.15 eV	—	—	Text Exact Reported	3 · Results · Fig. 2d-f

Ni3(HATI_C4)2 computational model · Model

Layer-stacked Ni3(HATI_CX)2 model; DFTB/HSE06/PBE-D3BJ/VASP/BoltzTraP2 workflows as described.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
average interlayer band dispersion near Fermi level	0.09 eV	—	—	Text Exact Reported	3 · Results · Fig. 2d-f
bulk average effective mass	7.1 m0	—	—	Text Exact Reported	3 · Results · Fig. 2g
theoretical bulk band gap	0.23 eV	—	—	Text Exact Reported	3 · Results · Fig. 2d-f

Ni3(HATI_C1)2 computational model · Model

DFTB geometry optimisation; HSE06/FHI-aims band structures with TIER1 basis, 3x3x6 mesh; Gaussian09/B3LYP for ligand orbitals in SI.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
alkyl-chain charge distribution	no charge distribution on alkyl chains	—	—	Caption Qualitative	26 · Supplementary Figure 15 · Supplementary Fig. 15
calculated monolayer band gap	0.57 eV	—	—	Text Exact Reported	3 · Results · Fig. 2a-c

Ni3(HATI_C3)2 computational model · Model

DFTB geometry optimisation; HSE06/FHI-aims band structures with TIER1 basis, 3x3x6 mesh; Gaussian09/B3LYP for ligand orbitals in SI.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
alkyl-chain charge distribution	no charge distribution on alkyl chains	—	—	Caption Qualitative	26 · Supplementary Figure 15 · Supplementary Fig. 15
calculated monolayer band gap	0.57 eV	—	—	Text Exact Reported	3 · Results · Fig. 2a-c

Ni3(HATI_C4)2 computational model · Model

DFTB geometry optimisation; HSE06/FHI-aims band structures with TIER1 basis, 3x3x6 mesh; Gaussian09/B3LYP for ligand orbitals in SI.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
alkyl-chain charge distribution	no charge distribution on alkyl chains	—	—	Caption Qualitative	26 · Supplementary Figure 15 · Supplementary Fig. 15
calculated monolayer band gap	0.57 eV	—	—	Text Exact Reported	3 · Results · Fig. 2a-c

Ni3(HATI_C3)2 computational model · Model

AA-eclipsed, AA-inclined, AB and ABC stacking models compared; calculated PXRD patterns checked against experiment.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
preferred stacking assignment	AA-inclined stacking mode fits experiment and is energetically favourable among experimentally compatible models	—	—	Caption Qualitative	20 · Supplementary Figure 9 · Supplementary Fig. 9
relative stacking energy AA-eclipsed	335.9 kJ mol-1	—	—	Figure Axis Rounded Reported	20 · Supplementary Figure 9 · Supplementary Fig. 9
relative stacking energy AA-inclined	9.7 kJ mol-1	—	—	Figure Axis Rounded Reported	20 · Supplementary Figure 9 · Supplementary Fig. 9
relative stacking energy AB	51.4 kJ mol-1	—	—	Figure Axis Rounded Reported	20 · Supplementary Figure 9 · Supplementary Fig. 9
relative stacking energy ABC	0.0 kJ mol-1	—	—	Figure Axis Rounded Reported	20 · Supplementary Figure 9 · Supplementary Fig. 9