Computational Modelling — Cu─X Bonds Regulated Conduction and Polarization Loss in Conductive Metal-Organic Framework Under Electromagnetic Field

6 measurement groups · 18 results

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

DFT (VASP/PBE) and deformation-potential/Boltzmann transport calculations

Density functional theory

DFT model of Cu3(HHTP)2 · Model

VASP, PBE functional, 400 eV cutoff, 5 x 5 x 1 k-point mesh; carrier mobility from deformation potential theory; Boltzmann transport electronic conductivity; electrostatic-potential and molecular polarity index calculations.

Geometry: periodic model
Context: model system
Measurement source: 10 · DFT Simulations and Carrier mobility calculation · Figures 3b-c, 4a-b, 4e-f, S16, S31

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
carrier mobility, x direction	1569.37 cm2 V-1 s-1	1569.37 cm2 V-1 s-1	—	Figure Axis Rounded Reported	5 · Section 2.2 · Figure 3b
carrier mobility, z direction	479.6 cm2 V-1 s-1	479.6 cm2 V-1 s-1	—	Figure Axis Rounded Reported	4-5 · Section 2.2 · Figure 3b
DFT-calculated in-plane electron gap	0.62 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure S16
hyperpolarizability-density integrated sum value	30221.65944277	—	—	SI Table Exact Reported	38 · Supplementary Tables · Table S3
molecular polarity index	10.07	—	—	Text Rounded Reported	6 · Section 2.3 · Figure 4b

DFT (VASP/PBE) and deformation-potential/Boltzmann transport calculations

Density functional theory

DFT model of Cu3(HITP)2 · Model

Geometry: periodic model
Context: model system
Measurement source: 10 · DFT Simulations and Carrier mobility calculation · Figures 3b-c, 4a-b, 4e-f, S16, S31

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
carrier mobility, x directionMarked as a best value within this paper	1824.14 cm2 V-1 s-1	1824.14 cm2 V-1 s-1	—	Figure Axis Rounded Reported	5 · Section 2.2 · Figure 3b
carrier mobility, z directionMarked as a best value within this paper	649.79 cm2 V-1 s-1	649.79 cm2 V-1 s-1	—	Figure Axis Rounded Reported	4-5 · Section 2.2 · Figure 3b
DFT-calculated in-plane electron gapMarked as a best value within this paper	0.39 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure S16
hyperpolarizability-density integrated sum valueMarked as a best value within this paper	30872.00423022	—	—	SI Table Exact Reported	38 · Supplementary Tables · Table S3
molecular polarity indexMarked as a best value within this paper	10.33	—	—	Text Rounded Reported	6 · Section 2.3 · Figure 4b

DFT (VASP/PBE) and deformation-potential/Boltzmann transport calculations

Density functional theory

DFT model of Cu3(THT)2 · Model

Geometry: periodic model
Context: model system
Measurement source: 10 · DFT Simulations and Carrier mobility calculation · Figures 3b-c, 4a-b, 4e-f, S16, S31

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
carrier mobility, x direction	1623.16 cm2 V-1 s-1	1623.16 cm2 V-1 s-1	—	Figure Axis Rounded Reported	5 · Section 2.2 · Figure 3b
carrier mobility, z direction	312.33 cm2 V-1 s-1	312.33 cm2 V-1 s-1	—	Figure Axis Rounded Reported	4-5 · Section 2.2 · Figure 3b
DFT-calculated in-plane electron gap	0.4 eV	—	—	Text Rounded Reported	4 · Section 2.2 · Figure S16
hyperpolarizability-density integrated sum value	29869.28839318	—	—	SI Table Exact Reported	38 · Supplementary Tables · Table S3
molecular polarity index	8.26	—	—	Text Rounded Reported	6 · Section 2.3 · Figure 4b

CST Studio Suite radar scattering cross-section (RCS) simulation

60 wt.% Cu3(HHTP)2 in paraffin coaxial ring · Pellet

CST Studio Suite 2020; metal backplane and Predator II models coated with MOF absorbing layer; single-frequency plane wave, linear polarisation.

Geometry: PEC metal backplane or Predator II model with MOF absorbing layer
Context: modelled coating based on MOF absorber material
Measurement source: 9 · RCS Simulations · Figures S29-S30

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
RCS below threshold at 13.3 GHz	below -20 dBm2 at 13.3 GHz, 2.4 mm thickness	—	threshold	Text Approximate	SI · Section 13 · Figure S30

CST Studio Suite radar scattering cross-section (RCS) simulation

60 wt.% Cu3(HITP)2 in paraffin coaxial ring · Pellet

CST Studio Suite 2020; metal backplane and Predator II models coated with MOF absorbing layer; single-frequency plane wave, linear polarisation.

Geometry: PEC metal backplane or Predator II model with MOF absorbing layer
Context: modelled coating based on MOF absorber material
Measurement source: 9 · RCS Simulations · Figures S29-S30

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
RCS below threshold across angular ranges	below -10 dBm2 across most angular ranges	—	threshold	Text Approximate	SI · Section 13 · Figure S30

CST Studio Suite radar scattering cross-section (RCS) simulation

60 wt.% Cu3(THT)2 in paraffin coaxial ring · Pellet

CST Studio Suite 2020; metal backplane and Predator II models coated with MOF absorbing layer; single-frequency plane wave, linear polarisation.

Geometry: PEC metal backplane or Predator II model with MOF absorbing layer
Context: modelled coating based on MOF absorber material
Measurement source: 9 · RCS Simulations · Figures S29-S30

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
RCS below threshold at 11.6 GHz	below -20 dBm2 at 11.6 GHz across a range of thicknesses	—	threshold	Text Approximate	SI · Section 13 · Figure S30