Computational Modelling — Integration of a (–Cu–S–) n plane in a metal–organic framework affords high electrical conductivity

Measurement evidence

Computational Modelling

Integration of a (–Cu–S–) n plane in a metal–organic framework affords high electrical conductivity · Pathak A., Shen J.-W., Usman M. et al. · Nature Communications · 2019 · 1721

1 measurement group · 4 results

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

VASP DFT with PAW potentials, PBE functional, Grimme DFT-D3 correction

Density functional theory

Periodic DFT model of compound 1 · Model

Plane-wave cutoff 520 eV; Monkhorst-Pack 6 x 9 x 2 k-point meshes; fixed experimental lattice parameters; convergence <1 meV A^-1 and <1e-6 eV.

Geometry: Periodic supercell
Context: model_system
Measurement source: 5-6 · Theoretical DFT study; Details of DFT simulations · Fig. 4; Supplementary Figs. 19-22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated indirect bandgap	1.203 eV	—	—	Text Exact Reported	5 · Theoretical DFT study of Cu-MOF · Fig. 4a; Supplementary Fig. 20
VBM dispersion width along Gamma-Z	0.43 eV	—	—	Text Exact Reported	5 · Theoretical DFT study of Cu-MOF · Fig. 4a
VBM dispersion width along Y-T	0.51 eV	—	—	Text Exact Reported	5 · Theoretical DFT study of Cu-MOF · Fig. 4a
VBM orbital origin	VBM mainly composed of Cu and S states.	—	—	Text Qualitative	5-6 · Theoretical DFT study of Cu-MOF · Fig. 4c; Supplementary Fig. 22