Computational Modelling — Highly conductive three-dimensional metal organic frameworks from small in situ generated ligands

4 measurement groups · 8 results

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

Co-F DFT model system · Model

Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed

Atmosphere: model
Geometry: molecular/periodic model as represented by authors
Context: model system for pristine framework
Measurement source: p007 · Computational details · Fig. 5; Fig. S4; Fig. S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic band gapMarked as a best value within this paper	1.53 eV	—	—	Text Rounded Reported	p004 · Results and discussion · Fig. S4
PDOS metal-ligand orbital overlap	significant metal d / ligand p overlap near Fermi level	—	—	Text Qualitative	p004 · Results and discussion · Fig. 5

Mn-F DFT model system · Model

Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed

Atmosphere: model
Geometry: molecular/periodic model as represented by authors
Context: model system for pristine framework
Measurement source: p007 · Computational details · Fig. 5; Fig. S4; Fig. S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic band gap	1.97 eV	—	—	Text Rounded Reported	p004 · Results and discussion · Fig. S4
PDOS metal-ligand orbital overlap	significant metal d / ligand p overlap near Fermi level	—	—	Text Qualitative	p004 · Results and discussion · Fig. 5

Ni-F DFT model system · Model

Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed

Atmosphere: model
Geometry: molecular/periodic model as represented by authors
Context: model system for pristine framework
Measurement source: p007 · Computational details · Fig. 5; Fig. S4; Fig. S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic band gap	2.00 eV	—	—	Text Rounded Reported	p004 · Results and discussion · Fig. S4
PDOS metal-ligand orbital overlap	significant metal d / ligand p overlap near Fermi level	—	—	Text Qualitative	p004 · Results and discussion · Fig. 5

Zn-F DFT model system · Model

Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed

Atmosphere: model
Geometry: molecular/periodic model as represented by authors
Context: model system for pristine framework
Measurement source: p007 · Computational details · Fig. 5; Fig. S4; Fig. S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic band gap	2.43 eV	—	—	Text Rounded Reported	p004 · Results and discussion · Fig. S4
PDOS metal-ligand orbital overlap	significant metal d / ligand p overlap near Fermi level	—	—	Text Qualitative	p004 · Results and discussion · Fig. 5