cMOF Evidence Base
Computational Modelling — Lowering Band Gap of an Electroactive Metal-Organic Framework via Complementary Guest Intercalation

Measurement evidence

Computational Modelling

Lowering Band Gap of an Electroactive Metal-Organic Framework via Complementary Guest Intercalation · Guo Z., Panda D.K., Gordillo M.A. et al. · ACS Applied Materials and Interfaces · 2017 · 32413-32417

2 measurement groups · 10 results

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

DFT-relaxed CIF structural model

Density functional theory

DFT model of TTF-doped DSNDI-based MOF-74 · Model

TTF-doped Zn-NDI-74 DFT-relaxed CIF, space group R3.

Context
Guest-loaded computational structure
Measurement source
CIF header
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
TTF-doped model CIF cell length aMarked as a best value within this paper_cell_length_a 55.2072——Table
Exact Reported		CIF cell constants
TTF-doped model CIF cell length cMarked as a best value within this paper_cell_length_c 7.3136——Table
Exact Reported		CIF cell constants
Modelled interplanar distance after TTF insertion~6.4 Angstrom——Text
Approximate		p004 / article p.32416 · Main text · Figure 3b

DFT/PBE geometry optimisation and HSE06 single-point band-gap calculations using Quantum Espresso

Density functional theory

DFT model of TTF-doped DSNDI-based MOF-74 · Model

Primitive-cell periodic calculations; norm-conserving pseudopotentials; PBE exchange correlation; 544 eV cutoff; 4x4x4 Monkhorst-Pack k-point mesh; HSE06 single-point calculations on PBE-optimised structures.

Context
Pristine, TTF-loaded, and IRMOF-74-IV computational comparison
Measurement source
S-3-S-4 / render p003-p004 · DFT Calculations for Structure Simulation and Band Gap Estimation · Figure 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HSE06 band gap of DSNDI-based MOF-74Marked as a best value within this paper2.5 eV——Text
Exact Reported		p003 / article p.32415 · Computational studies · Figure 3a
PBE band gap of DSNDI-based MOF-741.6 eV——Text
Exact Reported		p003 / article p.32415 · Computational studies · Figure 3a
Computed band-gap lowering by TTF intercalationMarked as a best value within this paperalmost 1 eV lower than undoped material by respective methods——Text
Approximate		p004 / article p.32416 · Main text · Figure 3
HSE06 band gap of IRMOF-74-IV comparatorMarked as a best value within this paper3.7 eV——Text
Exact Reported		p003 / article p.32415 · Computational studies
HSE06 band gap of TTF-doped MOF-74Marked as a best value within this paper1.5 eV——Text
Exact Reported		p004 / article p.32416 · Main text · Figure 3b
PBE band gap of TTF-doped MOF-740.9 eV——Text
Exact Reported		p004 / article p.32416 · Main text · Figure 3b
Estimated DSNDI interplanar distance in activated MOF~5 Angstrom——Text
Approximate		p002 / article p.32414 · Main text