Computational Modelling — De Novo Design and Facile Synthesis of Highly Crystalline 2D Conductive Metal-Organic Frameworks: A “Rotor-Stator” Strategy

Measurement evidence

Computational Modelling

De Novo Design and Facile Synthesis of Highly Crystalline 2D Conductive Metal-Organic Frameworks: A “Rotor-Stator” Strategy · Su X., Zhong Z., Yan X. et al. · Journal of the American Chemical Society · 2024 · 9036-9044

1 measurement group · 6 results

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

VASP spin-polarized PBE-D3 optimisation and HSE06 electronic-structure calculation

Density functional theory

Cu-DCB-MOF HSE06 model · Model

PAW, PBE, DFT-D3, 450 eV cutoff, 1 x 1 x 1 k-points for optimisation, HSE06 for electronic structures.

Geometry: periodic model
Context: model_system
Measurement source: S39-S40 · Section 12. Calculation of Molecular Orbitals · Figures S38-S40

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated HOMO level	-4.63 eV	—	—	Caption Exact Reported	S39 · Figure S38 · Figure S38
calculated LUMO level	-3.73 eV	—	—	Caption Exact Reported	S39 · Figure S38 · Figure S38
calculated HOMO level	-4.76 eV	—	—	Figure Axis Rounded Reported	9040 · Figure 4 · Figure 4c
calculated LUMO level	-3.87 eV	—	—	Figure Axis Rounded Reported	9040 · Figure 4 · Figure 4c
calculated HOMO level	-4.66 eV	—	—	Caption Exact Reported	S40 · Figure S39 · Figure S39
calculated LUMO level	-3.78 eV	—	—	Caption Exact Reported	S40 · Figure S39 · Figure S39