Chen Z., Cui Y., Jin Y. et al. · Journal of Materials Chemistry C · 2020 · 8199-8205
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.
The authors claim Ni-PTC has the best p-type ZT value reported for MOFs at the time.
Caveat: Claim is author-stated and benchmarked against literature up to 2020, not independently re-ranked here.
6 · Conclusions · Linked to 5 structured results
Two-phase interface synthesis of high-crystallinity MOF thin films appears inapplicable to PTC-based MOFs because PTC is poorly soluble in common organic solvents.
Caveat: Authors suggest raising reaction-medium temperature may help; no Ni-PTC thin film was synthesised in this paper.
6 · Conclusions
Ni-PTC nanorods form a 2D hexagonal/Kagome lattice with ABC van der Waals layer stacking and neutral [Ni3(C24S12)]n composition.
Caveat: Main text and SI table disagree on Ni wt%; SI table was verified visually and tabulated separately.
6 · Conclusions · Linked to 7 structured results
The narrow experimental band gap is proposed to account for the balanced electrical conductivity and Seebeck coefficient of Ni-PTC.
Caveat: DFT calculations predict near-zero/metallic behaviour and authors attribute disagreement partly to band-gap underestimation and unresolved defect/edge effects.
5 · Electronic structure simulation and characterizations · Linked to 4 structured results
The Kagome lattice is linked to spin frustration and possible quantum spin liquid relevance.
Caveat: Potential for quantum spin liquid investigation is speculative; no quantum spin liquid phase is demonstrated.
6 · Magnetic susceptibilities and electron spin resonance (ESR) · Fig. 5c · Linked to 3 structured results
Charge transport across nanorod grain boundaries is proposed as the dominant process that lowers measured pellet conductivity relative to the intrinsic framework.
Caveat: Mechanistic interpretation by authors; no single-nanorod transport measurement was reported.
5 · Thermoelectric performance of the Ni-PTC powder · Linked to 4 structured results
Positive Seebeck coefficient shows p-type carriers dominate in Ni-PTC.
4 · Thermoelectric performance of the Ni-PTC powder · Fig. 3c · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni-PTC nanorod MOF | [Ni3(C24S12)]nNi ions in square-planar NiS4 coordination nodes; XPS indicates Ni2+/Ni3+ about 1:1 near the surface. · 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated coronene (PTC) | 2D · Pristine2D hexagonal/Kagome lattice with ABC van der Waals layer stacking and rod-shaped nanocrystal morphology. | 1 · Abstract |
| ABC-stacked bulk Ni-PTC computational model | Bulk ABC-stacked model of Ni-PTCNiS4 nodes in calculated bulk lattice · PTC-derived C24S12 linker | 3D · Model SystemPBE CASTEP bulk crystal model with ABC stacking. | 5 · Electronic structure simulation and characterizations · Fig. 4 |
| Single-layer Ni-PTC computational model | Single-layer model of Ni-PTCNiS4 nodes in calculated 2D lattice · PTC-derived C24S12 linker | 2D · Model SystemPBE CASTEP monolayer model with vacuum layer larger than 12 A. | 3 · Theoretical simulation |
| 1,2,3,4,5,6,7,8,9,10,11,12-dodecakis(benzylthio)coronene (PBTC) | C108H84S12Benzyl-protected perthiolated coronene precursor | 0D · UnknownProtected molecular precursor to PTC. | 2 · Synthesis of PBTC |
| 1,2,3,4,5,6,7,8,9,10,11,12-dodecakischlorocoronene (PCC) | C24Cl12Chlorinated coronene precursor | 0D · UnknownYellow molecular intermediate in PBTC synthesis. | 1 · Synthesis of PBTC |
| Perthiolated coronene (PTC) | C24H12S12Perthiolated coronene ligand with twelve thiol groups | 0D · UnknownHighly air-sensitive red molecular ligand used to form Ni-PTC. | 2 · Synthesis of perthiolated coronene (PTC) |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| ABC-stacked bulk Ni-PTC PBE modelresearch_0161__mat__mat_ni_ptc_bulk_model | Model · Model System · Model | CASTEP/PBE plane-wave model. | 5 · Electronic structure simulation and characterizations · Fig. 4 |
| Ni-PTC columned pellet for thermal conductivity measurementsresearch_0161__mat__mat_ni_ptc | Pellet · Target Sample · Pristine Framework | Ni-PTC powder compressed into columned pellets under 25 MPa.diameter 17 mm, height 2 mm | 3 · Characterization Methods |
| Ni-PTC compressed cuboid pellet for electrical conductivity and Seebeck measurementsresearch_0161__mat__mat_ni_ptc | Pellet · Target Sample · Pristine Framework | Ni-PTC powder compressed into cuboid pellets under 2 MPa in SI methods; Fig. 3 caption reports about 1 MPa.2 mm x 5 mm x about 1 mm | 3 · Characterization Methods |
| Single-layer Ni-PTC PBE modelresearch_0161__mat__mat_ni_ptc_monolayer_model | Model · Model System · Model | CASTEP/PBE plane-wave model.single layer; vacuum layer larger than 12 A | 3 · Theoretical simulation |
| Ni-PTC nanorod dark powderresearch_0161__mat__mat_ni_ptc | Powder · Target Sample · Pristine Framework | Homogeneous reaction product collected as dark powder, washed and vacuum dried at 60 deg C overnight. | 2 · Synthesis of Ni-PTC nanorod |
| Ni-PTC pressed pellet for UPSresearch_0161__mat__mat_ni_ptc | Pellet · Target Sample · Pristine Framework | Pressed pellet used for UPS measurement.about 0.1 mm | 3 · Characterization Methods |
| PBTC red amorphous air-sensitive solidresearch_0161__mat__mat_pbtc | Powder · Paper Level Unspecified · Unknown | Protected ligand intermediate purified by silica-gel column chromatography. | 2 · Synthesis of PBTC |
| PCC yellow powderresearch_0161__mat__mat_pcc | Powder · Paper Level Unspecified · Unknown | Chlorinated coronene intermediate washed and vacuum dried. | 1 · Synthesis of PBTC |
| PTC red air-sensitive solidresearch_0161__mat__mat_ptc_ligand | Powder · Paper Level Unspecified · Unknown | Air-sensitive red solid ligand prepared from PBTC via BBr3 dealkylation and methanolysis. | 2 · Synthesis of perthiolated coronene (PTC) |