cMOF Evidence Base
Computational Modelling — Facile Preparation of Polymorphic Metal–Organic Framework Nanostructures as Microwave Absorbers via One-Pot Hydrothermal Reaction

Measurement evidence

Computational Modelling

Facile Preparation of Polymorphic Metal–Organic Framework Nanostructures as Microwave Absorbers via One-Pot Hydrothermal Reaction · Miao P., Zhang H., Zhang M. et al. · ACS Applied Nano Materials · 2026 · 1676-1687

2 measurement groups · 3 results

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

Materials Studio 2019 Dmol3; GGA-PBE; SCF 1e-6 Ha; 1 x 1 x 1 Koelling-Harmon k-point grid

Cu-TCNQ computational model · Model

Optimised Cu-TCNQ structure from CCDC 1105683; band structure, DOS/PDOS and charge distribution difference calculated.

Geometry
periodic computational model
Context
model
Measurement source
1678 · 2.5 · Figure 5b,d,e
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT band gap of Cu-TCNQ2.34 eV——Text
Exact Reported		1684 · 3.2 · Figure 5e
DFT charge-transport pathwaycarrier migration predominantly occurs along Cu-N bonds——Text
Qualitative		1684 · 3.2 · Figure 5b

CST Studio Suite 2020 radar cross-section simulation

Cu-TCNQ computational model · Model

Cu-TCNQ coating on 180 mm x 180 mm x 1 mm PEC plate; z-axis polarisation, normal incidence, monitor frequency 12.1 GHz.

Geometry
Cu-TCNQ coating on PEC model
Context
model
Measurement source
1678-1684 · 2.4 / 3.2 · Figure 5f
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-TCNQ RCS at normal incidenceMarked as a best value within this paper1.83 dBm2 at theta = 0 deg——Text
Exact Reported		1684 · 3.2 · Figure 5f