cMOF Evidence Base
Computational Modelling — Construction of 1D Molecular Conductive Wires Through a Polarized Gene Weaving Strategy for Efficient Electromagnetic Wave Absorption

Measurement evidence

Computational Modelling

Construction of 1D Molecular Conductive Wires Through a Polarized Gene Weaving Strategy for Efficient Electromagnetic Wave Absorption · Chen C., Shan Z., Li B. et al. · Small · 2025 · 2409786

2 measurement groups · 9 results

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

VASP spin-polarised DFT, GGA-PBE, PAW, DFT+D3

Density functional theory

DFT model of CuTBTT-1D · Model

Plane-wave cutoff 450 eV; Gaussian smearing width 0.05 eV; electronic convergence 1E-5 eV; geometry convergence 0.02 eV A-1; dipole correction included.

Atmosphere
not_applicable
Geometry
periodic/truncated computational model
Context
model of pristine framework
Measurement source
SI p.3 · Theoretical calculation · Figures 4g,h; S19-S20; Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT bandgap of CuTBTT-1D truncated modelapproximately 0.48 eV—approximatelyText
Approximate		main p.6 · Analysis of Conduction Loss Mechanism · Figure 4g
Average dipole moment of CuTBTT-1D (001) crystal planeMarked as a best value within this paper0.264 Debye——Text
Exact Reported		main p.8 · Contribution of Conduction and Polarization Loss · Figure S20
Total Bader charge transfer within one CuTBTT-1D unit cellMarked as a best value within this paper4.165e——Text
Exact Reported		main p.6 · Analysis of Conduction Loss Mechanism · Table S1
Cu atom Bader charge-transfer range in CuTBTT-1DCu1 -1.033 e; Cu2 -0.97 e, electronic loss—rangeSI Table
Range		SI p.19 · Table S1 · Table S1
S atom Bader charge-transfer range in CuTBTT-1DS atoms -0.444 to -0.348 e, electronic loss—rangeSI Table
Range		SI p.19 · Table S1 · Table S1

VASP spin-polarised DFT, GGA-PBE, PAW, DFT+D3

Density functional theory

DFT model of CuTBTT-2D · Model

Plane-wave cutoff 450 eV; Gaussian smearing width 0.05 eV; electronic convergence 1E-5 eV; geometry convergence 0.02 eV A-1; dipole correction included.

Atmosphere
not_applicable
Geometry
periodic/truncated computational model
Context
model of pristine framework
Measurement source
SI p.3 · Theoretical calculation · Figures S21-S23; Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Average dipole moment of CuTBTT-2D (001) crystal plane0.001 Debye——Text
Exact Reported		main p.8 · Contribution of Conduction and Polarization Loss · Figure S23
Total Bader charge transfer within one CuTBTT-2D unit cell3.636e——Text
Exact Reported		main p.7 · Analysis of Conduction Loss Mechanism · Table S2
Cu atom Bader charge transfer in CuTBTT-2DCu1 -1.129 e; Cu2 -1.129 e, electronic loss——SI Table
Exact Reported		SI p.21 · Table S2 · Table S2
S atom Bader charge transfer in CuTBTT-2DS1 -0.306 e; S2 -0.306 e, electronic loss——SI Table
Exact Reported		SI p.21 · Table S2 · Table S2