Computational Modelling — Synthesis of a copper 1,3,5-triamino-2,4,6-benzenetriol metal-organic framework

4 measurement groups · 22 results

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

Ideal Cu3(TABTO)2 AA' model · Model

Electronic properties analysed for magnetic ground state with maximised antiferromagnetic coupling.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ideal Cu3(TABTO)2 direct band gap	0.30 eV at the gamma point	—	—	Text Exact Reported	18348 · Results and Discussion · Figure 2a
CBM in-plane band dispersion	0.11 eV	—	—	Text Exact Reported	18349 · Results and Discussion · Figure 2a
Minimum CBM carrier effective mass	1.83 me	—	—	Text Exact Reported	18349 · Results and Discussion · Figure 2a
Minimum CBM carrier effective mass (SI)	1.82 me near Gamma-M segment	—	—	Text Exact Reported	S9 · Density functional theory calculations
VBM in-plane dispersion	0.03 eV	—	—	Text Exact Reported	18349 · Results and Discussion · Figure 2a
VBM in-plane carrier effective mass	6.87 me	—	—	Text Exact Reported	18349 · Results and Discussion · Figure 2a
VBM out-of-plane dispersion	0.69 eV	—	—	Text Exact Reported	18349 · Results and Discussion · Figure 2a
Minimum VBM perpendicular carrier effective massMarked as a best value within this paper	0.90 me	—	—	Text Exact Reported	18349 · Results and Discussion · Figure 2a

Ideal Cu3(TABTO)2 AA' model · Model

Four spin configurations combining intralayer FM/FAFM and interlayer FM/AFM orderings.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ground-state energy lowering versus fully FM configuration	4 meV per Cu2+ ion lower	—	—	Text Exact Reported	S8 · Density functional theory calculations · Table S2
Spin configuration 1 energy	-83930.3 meV/Cu2+ ion	—	—	SI Table Exact Reported	S15 · Magnetic orderings · Table S2
Ground-state spin configuration energyMarked as a best value within this paper	-83934.3 meV/Cu2+ ion	—	—	SI Table Exact Reported	S15 · Magnetic orderings · Table S2
Cu spin moment in magnetic configurations	0.60 uB	—	—	SI Table Exact Reported	S15 · Magnetic orderings · Table S2

Mixed-valence pristine Cu3(TABTO)2 DFT model · Model

Mixed square-planar Cu(NH2)2O2 and trigonal-planar Cu(NH2)(NH)O2 bulk model plus fragment models.

Geometry: periodic and fragment models
Context: model system for experimental pristine Cu3(TABTO)2
Measurement source: S23-S25 · Explanations of structure and electrical conductivity · Figures S13-S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu(NH2)2O2 fragment Cu magnetic moment and charge	0.57 uB and 0.79 e	0.79 e	—	Text Exact Reported	S23 · Explanations of structure and electrical conductivity · Figure S13a
Cu(NH2)(NH)O2 fragment Cu magnetic moment and charge	0.00 uB and 0.56 e	0.56 e	—	Text Exact Reported	S23 · Explanations of structure and electrical conductivity · Figure S13b
Mixed-valence pristine model band gap	0.20 eV at the gamma point	—	—	Text Exact Reported	S24 · Explanations of structure and electrical conductivity · Figure S14b
Mixed-valence model Cu(I) site moment and charge	0.01 uB and 0.59 e	0.59 e	—	Text Exact Reported	S23-S24 · Explanations of structure and electrical conductivity · Figure S14a
Mixed-valence model Cu(II) site moment and charge	0.59 uB and 0.94 e	0.94 e	—	Text Exact Reported	S24 · Explanations of structure and electrical conductivity · Figure S14a

Ideal Cu3(TABTO)2 AA' model · Model

Stacking energies and potential-energy surface; 9 x 9 grid of ab-plane displacements; interlayer distance fixed at 3.17 Angstrom for surface.

Geometry: periodic model
Context: model system
Measurement source: S7 · Density functional theory calculations · Figures S2-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AA' stability versus AA stacking	AA' stacking is 1.53 eV/formula unit more stable than AA stacking	—	—	Text Exact Reported	18348 · Results and Discussion · Figure S2
AA' equilibrium interlayer spacingMarked as a best value within this paper	3.22 Angstrom	—	—	Text Exact Reported	18348 · Results and Discussion · Figure S2
AA stacking interlayer spacing	3.80 Angstrom	—	—	Text Exact Reported	18348 · Results and Discussion · Figure S2
Calculated unit-cell a=bMarked as a best value within this paper	a = b = 13.41 Angstrom	—	—	Text Exact Reported	18348 · Results and Discussion · Figure 1d
Calculated unit-cell cMarked as a best value within this paper	c = 6.43 Angstrom	—	—	Text Exact Reported	18348 · Results and Discussion · Figure 1d