cMOF Evidence Base
Computational Modelling — Heterometallic Actinide-Containing Photoresponsive Metal-Organic Frameworks: Dynamic and Static Tuning of Electronic Properties

Measurement evidence

Computational Modelling

Heterometallic Actinide-Containing Photoresponsive Metal-Organic Frameworks: Dynamic and Static Tuning of Electronic Properties · Martin C.R., Leith G.A., Kittikhunnatham P. et al. · Angewandte Chemie - International Edition · 2021 · 8072-8080

1 measurement group · 3 results

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

VASP GGA-PBE DFT with PAW; DFT+U for uranium with U-J = 4 eV; PBE-D3 dispersion; DOS single-point calculations on optimised SBUs

Density functional theory

DFT truncated SBU model systems · Model

Plane-wave cutoff 520 eV, spin-polarised, Gamma-only k point, 30 A cubic box for SBUs.

Geometry
truncated SBU model
Context
model systems for pristine and photoswitch-containing MOFs
Measurement source
S14 and S35 · Theoretical calculations · Table S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated photoswitch band gap, under UV/merocyanine1.55 eV——SI Table
Exact Reported		S35 · Table S3 · Table S3
Calculated photoswitch band gap, dark/spiropyran1.95 eV——SI Table
Exact Reported		S35 · Table S3 · Table S3
Calculated Th5U-MOF band gap3.00 eV——SI Table
Exact Reported		S35 · Table S3 · Table S3