Computational Modelling — Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks

3 measurement groups · 7 results

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

Pristine LaHHTP DFT model · Model

PBEsol/PAW in VASP; spin-orbit coupling included for higher-resolution 2 x 2 x 4 k-grid; Gamma-only k-grid during optimisation.

Atmosphere: computational
Geometry: periodic DFT
Context: pristine LaHHTP model
Measurement source: main p.134 · Computational methods · Fig. 2; Supplementary Figs. 21-22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT cross-plane transport character	metallic behaviour along c direction / A-Gamma vector	—	—	Text Qualitative	main p.132 · Electronic band structure calculations · Fig. 2
DFT band gap after artificially increased c-spacing to 3.1 A	0.53 eV	—	—	Caption Exact Reported	SI p.32 · Supplementary figure 21 caption · Supplementary Fig. 21
DFT in-plane transport character	semiconductive behaviour in the a-b plane	—	—	Text Qualitative	main p.132 · Electronic band structure calculations · Fig. 2
DFT pristine/optimised in-plane semiconducting gap	1.14 eV	—	—	Caption Exact Reported	SI p.32 · Supplementary figure 21 caption · Supplementary Fig. 21
DFT in-plane band-gap range	~0.7-1.2 eV	—	—	Text Range	main p.132 · Electronic band structure calculations · Supplementary Figs. 21-22

LaHHTP missing-linker DFT model · Model

Frenkel-type missing-linker model; terminal oxygens protonated for charge neutrality; terminal hydroxides relaxed.

Atmosphere: computational
Geometry: periodic DFT defect model
Context: defective LaHHTP model
Measurement source: SI p.10 · DFT investigation of defective LaHHTP · Supplementary Figs. 47-48

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
missing-linker defect bands	two localized flat bands appear near the Fermi level	—	—	Caption Qualitative	SI p.56 · Supplementary figure 47 caption · Supplementary Fig. 47

Hypothetical LuHHTP DFT model · Model

Hypothetical LuHHTP model compared to LaHHTP using PBEsol/PW91 with and without spin-orbit coupling.

Atmosphere: computational
Geometry: periodic DFT
Context: hypothetical LuHHTP model
Measurement source: SI p.33 · Supplementary figure 22 caption · Supplementary Fig. 22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
functional/metal comparison outcome	no significant differences between LaHHTP and LuHHTP band structures computed with the different functionals	—	—	Caption Qualitative	SI p.33 · Supplementary figure 22 caption · Supplementary Fig. 22