Peeples C.A., Kober D., Schmitt F.-J. et al. · Advanced Functional Materials · 2021 · 2007294
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
TUB40 is presented as one of the most conductive 3D MOFs in the literature, with room-temperature single-crystal and pellet conductivities of 200 and 142 S m-1.
Caveat: Single-crystal contact limitations may make the average conservative; pellet values may be influenced by grain/contact resistances.
main p.6, article p.6 · Conclusion · Linked to 2 structured results
Because TUB40 combines high conductivity, narrow band gap, and phosphonate MOF stability, the authors suggest phosphonate MOFs could be useful as microporous semiconductors and supercapacitor electrodes.
Caveat: No electrochemical supercapacitor measurement is reported in this paper; the application relevance is prospective.
main p.6, article p.6 · Conclusion · Linked to 4 structured results
Water-free TUB40 has only a small calculated helium-accessible pore volume, 0.032 cm3 g-1 or 7% v/v void fraction.
Caveat: Porosity value is a Monte Carlo estimate rather than an experimental sorption measurement.
main p.2, article p.2 · General Information · Linked to 2 structured results
Temperature-dependent magnetization and DFT both indicate antiferromagnetic coupling of Cu(II) atoms at very low temperatures.
Caveat: Susceptibility fits include small field-dependent and diamagnetic background terms; authors note possible ferromagnetic impurity contribution to deviations.
main p.3-4, article pp.3-4 · Magnetization Measurements; DFT Calculations · Figure 3 · Linked to 3 structured results
The authors attribute electrical conduction in TUB40 to excitations between spatially separated HOMO and LUMO states, with HOMO mainly on naphthalene rings and LUMO mainly on Cu(II) atoms.
Caveat: DFT HOMO-LUMO gaps overestimate the experimental optical gap; authors suggest HSE06 Hartree-Fock exchange may be too large.
main p.6, article p.6 · Conclusion · Figures 5-8 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| TUB40 Cu-naphthalene-phosphonate MOF | [{Cu(H2O)}(2,6-NDPA)0.5], where NDPA = naphthalenediphosphonic acidCu(II)-phosphonate inorganic building units made from continuous edge-sharing/corner-sharing copper phosphonate polyhedra in 2D sheets. · 2,6-naphthalenediphosphonic acid / 2,6-NDPA phosphonate linkers connecting the 2D sheets. | 3D · Pristine3D pillared-layered MOF made of 2D copper phosphonate IBUs connected by polyaromatic 2,6-NDPA linkers; reported as single-phase pistachio-green crystals. | main p.1-2, article pp.1-2 · Abstract; General Information · Figure 1 |
| Periodic DFT/Monte Carlo model of TUB40 | Periodic TUB40 model; water-free TUB40 used for pore-volume simulationCu(II)-phosphonate nodes in periodic AFM and FM configurations. · 2,6-NDPA linker environment in the periodic framework model. | 3D · Model SystemPeriodic model used for PBE-D3-BJ geometry optimisation, HSE06 electronic-structure calculations, AFM/FM spin configurations, and RASPA helium-accessible pore-volume calculation. | SI p.1-2 · Computational details; Accessible pore volume calculation · Figures S1-S4; Tables S1-S3 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| TUB40 antiferromagnetic DFT modelresearch_0543__mat__tub40_model | Model · Model System · Model | Periodic AFM configuration in which unpaired copper electrons alternate. | SI p.1-2 · Computational details · Figures S1 and S4; Tables S1 and S2 |
| As-synthesised TUB40 single-phase crystalsresearch_0543__mat__tub40 | Single Crystal · Target Sample · Pristine Framework | Pistachio-green crystals synthesised hydrothermally under autogenic pressure; handpicked crystals used for UV-vis diffuse reflectance. | main p.2, article p.2 · General Information; Band Gap |
| TUB40 ferromagnetic DFT modelresearch_0543__mat__tub40_model | Model · Model System · Model | Periodic FM configuration in which all unpaired copper electrons are spin-up. | SI p.1-2 · Computational details · Figure S2 |
| 20 mg TUB40 sample for magnetizationresearch_0543__mat__tub40 | Powder · Target Sample · Pristine Framework | 20 mg sample measured in SQUID-based vibrating sample magnetometer. | main p.3, article p.3 · Magnetization Measurements · Figure 3 |
| Pressed TUB40 pelletresearch_0543__mat__tub40 | Pellet · Target Sample · Pristine Framework | TUB40 pellet measured under a 1 MPa mechanical load.Stainless steel cylinder electrodes during impedance measurement. · 5 mm diameter x 0.5 mm thickness | main p.2-3, article pp.2-3 · Pellet-Based Conductivity · Figure 2b |
| Handpicked TUB40 single crystals for conductivityresearch_0543__mat__tub40 | Single Crystal · Target Sample · Pristine Framework | Ten crystals identified by light microscopy and measured by clamping individual crystals in flat alignment between gold surfaces.Clamped between two gold relay surfaces. · about 100 x 100 um lateral size and about 10 um thick | SI p.3, rendered SI p.4 · Light microscopy for crystal selection · Figure S5 |
| Water-free TUB40 Monte Carlo pore-volume modelresearch_0543__mat__tub40_model | Model · Model System · Model | Coordinated water molecules removed from the TUB40 unit cell; 3 x 4 x 4 replicated simulation cell with fixed framework atoms. | SI p.2 · Accessible pore volume calculation |