Computational Modelling — Conductive Lanthanide Metal-Organic Frameworks with Exceptionally High Stability

Measurement evidence

Computational Modelling

Conductive Lanthanide Metal-Organic Frameworks with Exceptionally High Stability · Chen C.-L., Wang C., Zheng X.-Y. et al. · Journal of the American Chemical Society · 2023 · 16983-16987

1 measurement group · 5 results

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

DFT DOS calculations (VASP 6.3.1, PAW, PBE, DFT-D3, DFT+U)

Density functional theory

as-synthesised Gd4-MOF single crystals · Single Crystal

cutoff 550 eV; k-points 4 x 4 x 2; Ueff 4.6 eV Gd, 4.8 eV Tm, 5.5 eV Lu; spin polarization for Gd4/Tm4

Temperature: 0
Atmosphere: computational
Geometry: periodic model
Context: model of experimental structures
Measurement source: 3 · 6 Density functional theory calculations · Figure S18

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
conductivity change per stacking-distance change	1% decrease of d leads to about 4-fold increase in sigma	—	—	Text Approximate	3 · Conductivity tuning · Figure 2d
DFT plane-wave cutoff	550 eV	—	—	Text Exact Reported	3 · 6 Density functional theory calculations
DOS contribution for Gd4-MOF and Lu4-MOF	primarily C/O/N 2p states near Fermi level	—	—	Text Qualitative	11 · Figure S18 text · Figure S18
DOS contribution for Tm4-MOF	C/O/N 2p states and Tm 4f states near Fermi level	—	—	Text Qualitative	11 · Figure S18 text · Figure S18
DFT k-point mesh	4 x 4 x 2	—	—	Text Exact Reported	3 · 6 Density functional theory calculations