Computational Modelling — Electrically Conductive π-Intercalated Graphitic Metal-Organic Framework Containing Alternate π-Donor/Acceptor Stacks

Measurement evidence

Computational Modelling

Electrically Conductive π-Intercalated Graphitic Metal-Organic Framework Containing Alternate π-Donor/Acceptor Stacks · Yadav A., Zhang S., Benavides P.A. et al. · Angewandte Chemie - International Edition · 2023 · e202303819

2 measurement groups · 4 results

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

Quantum ESPRESSO periodic DFT; PBE optimisation; HSE06 single-point electronic band structure

Density functional theory

DFT model of Cu3(HATP)2 · Model

Same computational method as iGMOF1 model.

Geometry: Periodic crystal model
Context: Pristine framework computational comparison.
Measurement source: S10 · Figure S18 · Figure S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated Cu3(HATP)2 band character	metal-like band structure despite thermally activated conductivity	—	—	Caption Qualitative	S10 · Figure S18 · Figure S18

Quantum ESPRESSO periodic DFT; PBE optimisation; HSE06 single-point electronic band structure/DOS; B3LYP/6-31G(d) Gaussian 09 for HATP/HCTP HOMO-LUMO

Density functional theory

DFT model of iGMOF1 · Model

Norm-conserving pseudopotentials, 544 eV cutoff, 2x2x4 Monkhorst-Pack k-point mesh; primitive cell.

Geometry: Periodic crystal model
Context: Computational model supporting in-plane and out-of-plane transport pathways.
Measurement source: S3 · Density Functional Theory (DFT) Calculations · Figure 6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated iGMOF1 electronic band gap	< 100 meV	0.1 eV	upper bound	Text Range	6 · Results and Discussion · Figure 6b
Calculated VBM in-plane dispersion	200-400 meV	0.3 eV	range 200-400 meV	Text Range	6 · Results and Discussion · Figure 6b,c
Calculated VBM offset below Fermi level in out-of-plane direction	approx. 30 meV below the Fermi level	0.03 eV	approx.	Text Approximate	6 · Results and Discussion · Figure 6c