Computational Modelling — Metal-organic frameworks with fine-tuned interlayer spacing for microwave absorption

Measurement evidence

Computational Modelling

Metal-organic frameworks with fine-tuned interlayer spacing for microwave absorption · Zhang X., Tian X., Wu N. et al. · Science Advances · 2024 · eadl6498

2 measurement groups · 4 results

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

DFT band structure and DOS, VASP, PBEsol, PAW, 400 eV cutoff

Density functional theory

Zn3Cu1-HHTP powder/rod crystals · Powder

Models built from Co-HHTP by metal substitution; 2 x 2 x 8 Monkhorst-Pack k-mesh including Gamma; ionic/electronic convergence 0.02 eV A^-1 and 1e-6 eV.

Geometry: periodic atomistic models
Context: model systems for pristine cMOFs
Measurement source: 8 · DFT computational methods · Fig. 2E-F; Fig. S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Simulated intralayer bandgap range	~0.6 to 0.8 eV	—	—	Text Approximate	3 · Results · Fig. 2E; Fig. S7

CST microwave studio radar cross-section simulation

Zn3Cu1-HHTP/paraffin toroidal ring · Pellet

150.0 x 150.0 mm2 perfect electric conductor plate, 1.0 mm thick, covered by 3.0 mm cMOF layer; 7.28 GHz plane-wave source; azimuth -60 to 60 degrees.

Geometry: 3 mm coating on PEC plate
Context: cMOF absorber layer simulation
Measurement source: 3 · Radar Cross-Section (RCS) simulation · Fig. 4C; Fig. S22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
RCS simulation frequency	7.28 GHz	—	—	Text Exact Reported	3 · Radar Cross-Section (RCS) simulation · Fig. S22
RCS cMOF layer thickness	3.0 mm	—	—	Text Exact Reported	3 · Radar Cross-Section (RCS) simulation · Fig. S22
RCS performance, Zn3Cu1-HHTP coatingMarked as a best value within this paper	less than -20 dBsm in most angle ranges	—	—	Text Approximate	6 · Discussion · Fig. 4C; Fig. S22