cMOF Evidence Base
Computational Modelling — Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices

Measurement evidence

Computational Modelling

Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices · Jana S., Jana R., Sil S. et al. · Crystal Growth and Design · 2019 · 6283-6290

2 measurement groups · 13 results

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

DFT using VASP PBE+U/DFT-D2 plus Gaussian09 B3LYP/LanL2DZ for HOMO-LUMO/spin-state calculations

Density functional theory

compound 1 blue needle-shaped crystals · Single Crystal

Periodic VASP unit-cell calculations; Ueff = 3.0 eV; PAW potentials; 500 eV cutoff; 3x3x3 Monkhorst-Pack grid; Bader charge analysis.

Temperature
0 K for calculated magnetic moment where stated
Geometry
crystal-structure-derived model
Context
pristine framework model
Measurement source
4-5 · DFT calculations · Figures S6-S8; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT/theoretical band gap1.36 eV——Text
Exact Reported		4 · Electrical Characterization · Figure S7
Bader charge transfer to Cu10.86 e——SI Table
Exact Reported		9 · Results and Discussion · Table S4
Bader charge transfer to Cu20.93 e——SI Table
Exact Reported		9 · Results and Discussion · Table S4
DFT-calculated dc conductivity1.1 x 10-4 S m-1——Text
Exact Reported		4 · Electrical Characterization · Figure S7
DFT-optimised Cu...Cu distance2.70 A——Text
Exact Reported		2 · Structural Analysis · Figure 4
low-temperature calculated Cu magnetic moment0.000 muB——Text
Exact Reported		3 · Magnetic Properties · Table S4

DFT using VASP PBE+U/DFT-D2 plus Gaussian09 B3LYP/LanL2DZ for HOMO-LUMO/spin-state calculations

Density functional theory

compound 2 blue block-shaped crystals · Single Crystal

Periodic VASP unit-cell calculations; Ueff = 3.0 eV; PAW potentials; 500 eV cutoff; 3x3x3 Monkhorst-Pack grid; Bader charge analysis.

Temperature
0 K for calculated magnetic moment where stated
Geometry
crystal-structure-derived model
Context
pristine framework model
Measurement source
4-5 · DFT calculations · Figures S6-S8; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT/theoretical band gap1.75 eV——Text
Exact Reported		4 · Electrical Characterization · Figure S7
Bader charge transfer to Cu10.90 e——SI Table
Exact Reported		9 · Results and Discussion · Table S4
Bader charge transfer to Cu20.89 e——SI Table
Exact Reported		9 · Results and Discussion · Table S4
Bader charge transfer to Cu30.91 e——SI Table
Exact Reported		9 · Results and Discussion · Table S4
Bader charge transfer to Cu40.89 e——SI Table
Exact Reported		9 · Results and Discussion · Table S4
DFT-calculated dc conductivity8.5 x 10-7 S m-1——Text
Exact Reported		4 · Electrical Characterization · Figure S7
DFT-optimised Cu...Cu distance2.56 A——Text
Exact Reported		2 · Structural Analysis · Figure 4