cMOF Evidence Base
Computational Modelling — Nanoporous synthetic metal: A nickel MOF with an amino-functionalized macrocyclic ligand

Measurement evidence

Computational Modelling

Nanoporous synthetic metal: A nickel MOF with an amino-functionalized macrocyclic ligand · Pham H.T.B., Fang X., Choi J.Y. et al. · Chem · 2025 · 102487

3 measurement groups · 9 results

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

DFT+U band structure and DoS

Density functional theory

Cu-HATC monolayer model · Model

PBE in Quantum ESPRESSO 7.0; DFT+U; 3 x 3 x 1 k-grid; 50 Ry cutoff; ferromagnetic state; Cu U=5 eV J=1 eV

Geometry
monolayer model
Context
model Cu-HATC
Measurement source
S2 · Computational details
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated spin-down channel characterSpin-down channels in Cu-HATC and Cu-HHTC display metallic charge transport in calculations, but it was not experimentally observed.——Text
Qualitative		5 · Computational study
calculated band dispersion0.44 eV——Figure Axis
Exact Reported		39 · Figure S49C · S49C
calculated spin-up band gap0.30 eV——Text
Exact Reported		p. 5 · Computational study on electronic structures · Figure S49

DFT+U band structure and DoS

Density functional theory

Cu-HHTC monolayer model · Model

PBE in Quantum ESPRESSO 7.0; DFT+U; 3 x 3 x 1 k-grid; 50 Ry cutoff; ferromagnetic state; Cu U=5 eV J=1 eV

Geometry
monolayer model
Context
model Cu-HHTC
Measurement source
S2 · Computational details
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band dispersion0.26 eV——Figure Axis
Exact Reported		39 · Figure S49D · S49D
calculated spin-up band gap0.55 eV——Text
Exact Reported		p. 5 · Computational study on electronic structures · Figure S49

DFT+U band structure and DoS

Density functional theory

Ni-HATC monolayer model · Model

PBE in Quantum ESPRESSO 7.0; DFT+U; 3 x 3 x 1 k-grid; 50 Ry cutoff; ferromagnetic state; Ni U=4 eV J=1 eV

Geometry
monolayer model
Context
model Ni-HATC
Measurement source
S2 · Computational details
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band characterbands cross Fermi level in both spin channels——Text
Qualitative		p. 5 · Computational study on electronic structures · Figure 4B; Figure S49
calculated band gapmetallic / 0 eV effective gap——Calculated From Reported
Qualitative		p. 5 · Computational study on electronic structures · Figure 4B
calculated band dispersion0.55 eV——Figure Axis
Exact Reported		39 · Figure S49B · S49B
calculated orbital contribution to density of statesSignificant contributions from both N 2p and Ni 3d orbitals.——Text
Qualitative		5 · Computational study