cMOF Evidence Base
Computational Modelling — Chemical structure modulation in conductive MOFs by adjusting the oxidation state of the ligand and introducing alkali metal ions

Measurement evidence

Computational Modelling

Chemical structure modulation in conductive MOFs by adjusting the oxidation state of the ligand and introducing alkali metal ions · Wu X., Wu H., Wu S. et al. · Chemical Communications · 2022 · 2702-2705

1 measurement group · 2 results

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

VASP spin-polarised GGA-PBE/PAW electronic band structure and DOS

Density functional theory

MnHHB VASP model · Model

Plane-wave cutoff 500 eV; energy convergence threshold 1e-5 eV; 6x6x4 Monkhorst-Pack k-mesh based on a 1x1x2 supercell.

Geometry
Computational model
Context
MnHHB model system
Measurement source
p. 3 · Theoretical calculations · Fig. 3C-D
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Projected DOS near Fermi levelMajority of bands near the Fermi energy contributed by C and O atoms of HHB——Text
Qualitative		p. 3 / journal p. 2704 · Results and discussion · Fig. 3D
Dominant valence-band dispersion directionValence-band dispersion along pi-pi stacking direction (Gamma-Z, T-Y, and S-R) larger than along other directions——Text
Qualitative		p. 3 / journal p. 2704 · Results and discussion · Fig. 3C