Lu Y., Hu Z., Petkov P. et al. · Journal of the American Chemical Society · 2024 · 2574-2582
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.
DFT band structures support increasingly localised carriers with larger side groups, especially the limited 0.05 eV band dispersion in Ni3(HATI_iPr)2.
Caveat: Computational result depends on the DFT+U model and refined stacking structures.
p005-p006 · Optoelectronic and Charge Transport Properties · Figure 3e,f; Figure S12 · Linked to 4 structured results
Increasing side-group bulkiness widens interlayer spacing and changes the stacking mode from serrated/inclined to highly staggered.
Caveat: Stacking assignments rely on DFT-supported PXRD refinement rather than single-crystal structures.
p002-p003 · Structural Elucidation · Figures 1-2 · Linked to 6 structured results
The staggered iPr framework has the highest spin density and longest T1 because dislocated stacking spatially weakens interlayer spin coupling.
Caveat: T1 maxima for vPr and nPr are figure-read estimates; the iPr maximum is reported approximately in the text.
p006-p007 · Spin Dynamic Behavior · Figure 4; Table 1 · Linked to 6 structured results
Bulk pellet conductivity decreases by about six orders of magnitude as side groups become bulkier and interlayer coupling is weakened.
Caveat: Electrical measurements were made on pressed powder pellets; out-of-plane transport and pellet microstructure can influence absolute conductivity.
p004 · Optoelectronic and Charge Transport Properties · Figure 3b · Linked to 6 structured results
Carrier transport is proposed to be dominated by spinless polaron pairs or bipolarons rather than electronic spin.
Caveat: Mechanistic claim is inferred from ESR intensity, susceptibility trends and conductivity correlations, not from direct identification of bipolarons in this extraction.
p006 · Spin Dynamic Behavior · Table 1 · Linked to 4 structured results
THz photoconductivity varies only by about a factor of two, suggesting substitution mainly suppresses out-of-plane bulk transport while barely affecting in-plane short-range conductivity.
Caveat: Normalised photoconductivity values are figure-read estimates; interpretation assumes similar photocarrier generation quantum yield.
p005 · Optoelectronic and Charge Transport Properties · Figure 3c,d · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni3(HATI_H)2 | Ni3(C24H15N9)2Ni(II) square-planar secondary building units · Unsubstituted 2,3,7,8,12,13-hexaiminotriindole (HATI_H) | 2D · PristineCharge-neutral 2D conjugated MOF; AA-serrated stacking; interlayer distance about 3.21 Angstrom. | p002-p003 / 2575-2576 · Synthesis and Characterization; Structural Elucidation · Figures 1-2 |
| Ni3(HATI_iPr)2 | Ni3(C33H33N9)2Ni(II) square-planar secondary building units · Isopropyl-substituted HATI_iPr ligand | 2D · PristineCharge-neutral 2D conjugated MOF; highly staggered / near-AB stacking; interlayer distance about 4.70 Angstrom. | p003 / 2576 · Structural Elucidation · Figure 2 |
| Ni3(HATI_nPr)2 | Ni3(C33H33N9)2Ni(II) square-planar secondary building units · n-Propyl-substituted HATI_nPr ligand | 2D · PristineCharge-neutral 2D conjugated MOF; AA-inclined stacking; interlayer distance 3.68 Angstrom. | p003 / 2576 · Structural Elucidation · Figure 2 |
| Ni3(HATI_vPr)2 | Ni3(C33H27N9)2Ni(II) square-planar secondary building units · Allyl-substituted HATI_vPr ligand | 2D · PristineCharge-neutral 2D conjugated MOF; AA-inclined stacking; interlayer distance 3.58 Angstrom. | p003 / 2576 · Structural Elucidation · Figure 2 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| DFT model of Ni3(HATI_H)2research_0160__mat__mat_ni3_hati_h | Model · Model System · Model | Computational model using optimised stacking structures. | p004-p005 · Modeling and First-principles calculations · Figure S12 |
| Ni3(HATI_H)2 pressed pelletresearch_0160__mat__mat_ni3_hati_h | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed in split sleeve, heated at 150 C under vacuum for 2 h, contacted with four silver-wire probes using conductive silver paste.measured after pressing; numeric thickness not reported | p003 · Electrical conductivity |
| Ni3(HATI_H)2 black powderresearch_0160__mat__mat_ni3_hati_h | Powder · Target Sample · Pristine Framework | Filtered black powder, washed with water, DMF and acetone, dried under vacuum at room temperature. | p007 · Ni3(HATI-X)2 synthesis |
| DFT model of Ni3(HATI_iPr)2research_0160__mat__mat_ni3_hati_ipr | Model · Model System · Model | Computational model using optimised stacking structures. | p004-p005 · Modeling and First-principles calculations · Figure S12 |
| Ni3(HATI_iPr)2 pressed pelletresearch_0160__mat__mat_ni3_hati_ipr | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed in split sleeve, heated at 150 C under vacuum for 2 h, contacted with four silver-wire probes using conductive silver paste.measured after pressing; numeric thickness not reported | p003 · Electrical conductivity |
| Ni3(HATI_iPr)2 black powderresearch_0160__mat__mat_ni3_hati_ipr | Powder · Target Sample · Pristine Framework | Filtered black powder, washed with water, DMF and acetone, dried under vacuum at room temperature. | p007 · Ni3(HATI-X)2 synthesis |
| DFT model of Ni3(HATI_nPr)2research_0160__mat__mat_ni3_hati_npr | Model · Model System · Model | Computational model using optimised stacking structures. | p004-p005 · Modeling and First-principles calculations · Figure S12 |
| Ni3(HATI_nPr)2 pressed pelletresearch_0160__mat__mat_ni3_hati_npr | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed in split sleeve, heated at 150 C under vacuum for 2 h, contacted with four silver-wire probes using conductive silver paste.measured after pressing; numeric thickness not reported | p003 · Electrical conductivity |
| Ni3(HATI_nPr)2 black powderresearch_0160__mat__mat_ni3_hati_npr | Powder · Target Sample · Pristine Framework | Filtered black powder, washed with water, DMF and acetone, dried under vacuum at room temperature. | p007 · Ni3(HATI-X)2 synthesis |
| DFT model of Ni3(HATI_vPr)2research_0160__mat__mat_ni3_hati_vpr | Model · Model System · Model | Computational model using optimised stacking structures. | p004-p005 · Modeling and First-principles calculations · Figure S12 |
| Ni3(HATI_vPr)2 pressed pelletresearch_0160__mat__mat_ni3_hati_vpr | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed in split sleeve, heated at 150 C under vacuum for 2 h, contacted with four silver-wire probes using conductive silver paste.measured after pressing; numeric thickness not reported | p003 · Electrical conductivity |
| Ni3(HATI_vPr)2 black powderresearch_0160__mat__mat_ni3_hati_vpr | Powder · Target Sample · Pristine Framework | Filtered black powder, washed with water, DMF and acetone, dried under vacuum at room temperature. | p007 · Ni3(HATI-X)2 synthesis |