Computational Modelling — Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†

6 measurement groups · 6 results

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

Ca-HHTP model sample · Model

Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.

Geometry: bulk M-HHTP model
Context: model system for pristine framework
Measurement source: SI p.S21 · Computational Study of Electronic Properties · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ca-HHTP calculated zero bandgap statement	zero bandgap in calculated band structure; experimentally semiconducting behaviour attributed to defects/oxidation/grain boundaries	0 eV	—	Text Qualitative	main p.6, article p.316 · Band structure analysis by theoretical calculations · Figure 5; Figure S17

Co-HHTP model sample · Model

Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.

Geometry: bulk M-HHTP model
Context: model system for pristine framework
Measurement source: SI p.S21 · Computational Study of Electronic Properties · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-HHTP calculated zero bandgap statement	zero bandgap in calculated band structure; experimentally semiconducting behaviour attributed to defects/oxidation/grain boundaries	0 eV	—	Text Qualitative	main p.6, article p.316 · Band structure analysis by theoretical calculations · Figure 5; Figure S17

Cu-HHTP model sample · Model

Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.

Geometry: bulk M-HHTP model
Context: model system for pristine framework
Measurement source: SI p.S21 · Computational Study of Electronic Properties · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-HHTP calculated zero bandgap statement	zero bandgap in calculated band structure; experimentally semiconducting behaviour attributed to defects/oxidation/grain boundaries	0 eV	—	Text Qualitative	main p.6, article p.316 · Band structure analysis by theoretical calculations · Figure 5; Figure S17

Mg-HHTP model sample · Model

Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.

Geometry: bulk M-HHTP model
Context: model system for pristine framework
Measurement source: SI p.S21 · Computational Study of Electronic Properties · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Mg-HHTP calculated zero bandgap statement	zero bandgap in calculated band structure; experimentally semiconducting behaviour attributed to defects/oxidation/grain boundaries	0 eV	—	Text Qualitative	main p.6, article p.316 · Band structure analysis by theoretical calculations · Figure 5; Figure S17

Ni-HHTP model sample · Model

Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.

Geometry: bulk M-HHTP model
Context: model system for pristine framework
Measurement source: SI p.S21 · Computational Study of Electronic Properties · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-HHTP calculated zero bandgap statement	zero bandgap in calculated band structure; experimentally semiconducting behaviour attributed to defects/oxidation/grain boundaries	0 eV	—	Text Qualitative	main p.6, article p.316 · Band structure analysis by theoretical calculations · Figure 5; Figure S17

Zn-HHTP model sample · Model

Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.

Geometry: bulk M-HHTP model
Context: model system for pristine framework
Measurement source: SI p.S21 · Computational Study of Electronic Properties · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn-HHTP calculated zero bandgap statement	zero bandgap in calculated band structure; experimentally semiconducting behaviour attributed to defects/oxidation/grain boundaries	0 eV	—	Text Qualitative	main p.6, article p.316 · Band structure analysis by theoretical calculations · Figure 5; Figure S17