cMOF Evidence Base
Computational Modelling — Electrical conductivity through π–π stacking in a two-dimensional porous gallium catecholate metal–organic framework

Measurement evidence

Computational Modelling

Electrical conductivity through π–π stacking in a two-dimensional porous gallium catecholate metal–organic framework · Skorupskii G., Chanteux G., Le K.N. et al. · Annals of the New York Academy of Sciences · 2022 · 226-230

1 measurement group · 5 results

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

DFT electronic band structure and density of states using VASP 5.4.4, GGA-PBEsol and HSEsol06 band-gap correction

Density functional theory

Ga9(HOTP)4 HOTP4- electronic-structure model · Model

Unrestricted GGA-PBEsol, 500 eV plane-wave cutoff; ionic convergence 0.005 eV A-1 and electronic convergence 1e-6 eV; Gamma-only optimisation; 2x2x2 single-point k-grid for EBS/DOS; HSEsol06 Gamma-point single point used to adjust band gap.

Geometry
Periodic model
Context
Computational Ga9(HOTP)4 HOTP4- model
Measurement source
SI p.6-S7 · Computational methods · Figure 5A
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT band-dispersion anisotropyBands along A-Gamma are more dispersed than those along Gamma-K-M——Caption
Qualitative		main p.229 · Figure caption · Figure 5A
Calculated electronic band gapMarked as a best value within this paper0.38 eV0.38 eV—Caption
Exact Reported		main p.229 · Figure caption · Figure 5A
DFT plane-wave cutoff500 eV500 eV—Text
Exact Reported		SI p.7 · Computational methods
Frontier-band orbital characterFrontier bands composed exclusively of ligand carbon- and oxygen-originated orbitals——Caption
Qualitative		main p.229 · Figure caption · Figure 5A
Rejected HOTP3- model behaviourunrealistic metallic band structure with many nearly flat bands at and around the Fermi level——Text
Qualitative		SI p.6 · Computational methods