cMOF Evidence Base
Computational Modelling — Tunable Charge Transport Properties Through Precise π-Stacking Modulation in Isostructural Porous Molecular Conductors

Measurement evidence

Computational Modelling

Tunable Charge Transport Properties Through Precise π-Stacking Modulation in Isostructural Porous Molecular Conductors · Qu L., Iguchi H., Ueno K. et al. · Angewandte Chemie - International Edition · 2026 · e15533

1 measurement group · 2 results

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

First-principles VASP PAW band-structure calculations with GGA-PBE

Density functional theory

PMC-3-I single crystals · Single Crystal

Experimental lattice parameters fixed; internal coordinates relaxed to forces below 0.01 eV A-1; 500 eV cutoff; 2x2x5 k-point mesh; C2/m primitive model.

Geometry
Computational crystal model
Context
Model derived from experimental pristine frameworks
Measurement source
SI p.S4-p.S5 and p.S12 · Computational Methods · Figure S8
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated band-dispersion dimensionalitybands disperse only along Gamma-Z direction, indicating a 1D band structure——Text
Qualitative		main p.4 · Electronic States · Figure S8
Calculated PMC-3 band gapsall approximately 0.05 eV0.05 eVapproximate for all three compoundsText
Approximate		main p.4 · Electronic States · Figure S8