cMOF Evidence Base
Computational Modelling — A semiconducting layered metal-organic framework magnet

Measurement evidence

Computational Modelling

A semiconducting layered metal-organic framework magnet · Yang C., Dong R., Wang M. et al. · Nature Communications · 2019 · 3260

2 measurement groups · 4 results

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

VASP DFT+U/PBE with Grimme-D2 correction

Density functional theory

AA-serrated stacked K3Fe2[PcFe-O8] DFT model · Model

Stacked MOF models compared for AA, AA-serrated and AB stacking; bulk k-point grid changed for 3D stacking.

Geometry
stacked layered model
Context
model system
Measurement source
p007 · Modeling and electronic structure · Supplementary Figures 9 and 17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
AA-serrated stability vs AA stackingAA-serrated more favourable by 0.28-0.29 eV per K3Fe2[PcFe-O8] unit cell——Text
Rounded Reported		p016 · Supplementary Figure 9 · Supplementary Figure 9
AA-serrated multilayer calculated band gap~0.10 eV—~Text
Approximate		p004 · Electronic structure · Figure 2c
FM-AFM exchange energy differenceEex = 300 meV in favour of FM state——Text
Rounded Reported		p007 · Modeling and electronic structure · Supplementary Figure 17

VASP DFT+U/PBE

Density functional theory

K3Fe2[PcFe-O8] monolayer model · Model

Plane-wave cutoff 500 eV; PAW; U=4 eV, J=1 eV; 6x6x1 k-point grid; monolayer with 10 A vacuum.

Geometry
monolayer model
Context
model system
Measurement source
p006 · Modeling and electronic structure · Supplementary Figure 14
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
monolayer calculated band gap~0.12 eV—~Text
Approximate		p003 · Electronic structure · Figure 2a