Computational Modelling — Valence-Dependent Electrical Conductivity in a 3D Tetrahydroxyquinone-Based Metal-Organic Framework

Measurement evidence

Computational Modelling

Valence-Dependent Electrical Conductivity in a 3D Tetrahydroxyquinone-Based Metal-Organic Framework · Chen G., Gee L.B., Xu W. et al. · Journal of the American Chemical Society · 2020 · 21243-21248

1 measurement group · 1 results

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

DFT using PAW/PBE in VASP

Density functional theory

FeTHQ periodic DFT model · Model

Plane-wave cutoff 520 eV; 4x4x4 Gamma-centred Monkhorst-Pack k-point grid tested for convergence.

Geometry: Periodic 3D FeTHQ model
Context: model system
Measurement source: S3 · DFT calculations · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Projected DOS at Fermi level	Nonvanishing density of states at the Fermi level contributed by Fe and O atoms	—	—	Text Qualitative	21244 · main text · Figure 3a