cMOF Evidence Base
Computational Modelling — A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity

Measurement evidence

Computational Modelling

A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity · Peeples C.A., Kober D., Schmitt F.-J. et al. · Advanced Functional Materials · 2021 · 2007294

2 measurement groups · 7 results

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

ADF-BAND DFT: PBE-D3-BJ geometry optimisation; HSE06 single-point band structure, band gap, DOS, pDOS and partial charges

Density functional theory

TUB40 antiferromagnetic DFT model · Model

ADF 2019.301, all-electron Slater-type orbitals; unrestricted DFT; TZP basis for Cu, DZP for other atoms; good numerical quality; 24 symmetry-unique k-points.

Temperature
0
Geometry
Periodic 3D crystal model; 2 x 1 x 2 supercell shown for optimised AFM structure
Context
AFM TUB40 model
Measurement source
SI p.1-2 · Computational details · Figures S1 and S4; Tables S1 and S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
AFM HOMO-LUMO gap2.320 eV2.32 eV—Text
Exact Reported		main p.4, article p.4 · DFT Calculations · Figures 5 and S1
Cu average partial charge, HirshfeldCu 0.5740.574 e—SI Table
Exact Reported		SI p.12, rendered SI p.13 · Table S2
O average partial charge, HirshfeldO -0.298-0.298 e—SI Table
Exact Reported		SI p.12, rendered SI p.13 · Table S2
P average partial charge, HirshfeldP 0.4620.462 e—SI Table
Exact Reported		SI p.12, rendered SI p.13 · Table S2
AFM-FM exchange energyMarked as a best value within this paperEx = EAFM - EFM = -1.50 meV-0.0015 eV—Text
Exact Reported		main p.4, article p.4 · DFT Calculations

ADF-BAND DFT: PBE-D3-BJ geometry optimisation; HSE06 single-point band structure, band gap, DOS and pDOS

Density functional theory

TUB40 ferromagnetic DFT model · Model

Same computational setup as AFM calculations, but with all unpaired Cu electrons spin-up for the FM configuration.

Temperature
0
Geometry
Periodic 3D crystal model
Context
FM TUB40 model
Measurement source
SI p.1-2 · Computational details · Figure S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
FM spin-down HOMO-LUMO gap2.195 eV2.195 eV—Text
Exact Reported		main p.5, article p.5 · DFT Calculations · Figures 7 and S2
FM spin-up HOMO-LUMO gap3.913 eV3.913 eV—Text
Exact Reported		main p.5, article p.5 · DFT Calculations · Figures 7 and S2