cMOF Evidence Base
Computational Modelling — Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction

Measurement evidence

Computational Modelling

Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction · Xing G., Liu J., Zhou Y. et al. · Journal of the American Chemical Society · 2023 · 8979-8987

3 measurement groups · 6 results

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

Periodic DFT in VASP 5.4.4 with PBE-D3, PAW, 500 eV cutoff

Density functional theory

c-HBC-12O-Cu primitive-unit-cell model · Model

Primitive unit cell; 3x3x13 geometry k mesh and 7x7x27 DOS k mesh.

Geometry
model primitive cell
Context
model system
Measurement source
S4 / p004 · Materials and Methods · Figure S30; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
In-plane electron effective massme* = 10.76 m0——SI Table
Exact Reported		S24 / p024 · Electrical Conductivity · Table S4
In-plane hole effective massmh* = 0.45 m0——SI Table
Exact Reported		S24 / p024 · Electrical Conductivity · Table S4

Periodic DFT in VASP 5.4.4 with PBE-D3, PAW, 500 eV cutoff

Density functional theory

c-HBC-6O-Cu primitive-unit-cell model · Model

Primitive unit cell; 3x3x3 geometry k mesh and 7x7x7 DOS k mesh for c-HBC-6O-Cu.

Geometry
model primitive cell
Context
model system
Measurement source
S4 / p004 · Materials and Methods · Figure S30; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
In-plane electron effective massme* = 1.51 m0——SI Table
Exact Reported		S24 / p024 · Electrical Conductivity · Table S4
In-plane hole effective massmh* = 0.43 m0——SI Table
Exact Reported		S24 / p024 · Electrical Conductivity · Table S4

Periodic DFT in VASP 5.4.4 with PBE-D3, PAW, 500 eV cutoff

Density functional theory

c-HBC-8O-Cu primitive-unit-cell model · Model

Primitive unit cell; 3x3x13 geometry k mesh and 7x7x27 DOS k mesh.

Geometry
model primitive cell
Context
model system
Measurement source
S4 / p004 · Materials and Methods · Figure S30; Table S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
In-plane electron effective massMarked as a best value within this paperme* = 0.44 m0——SI Table
Exact Reported		S24 / p024 · Electrical Conductivity · Table S4
In-plane hole effective massmh* = 0.98 m0——SI Table
Exact Reported		S24 / p024 · Electrical Conductivity · Table S4