Lu Y., Zhang Y., Yang C.-Y. et al. · Nature Communications · 2022 · 7240
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.
Ni3(HATI_C3)2 balances conductivity and Seebeck coefficient to give the best power factor in this series, reported as a record-high p-type MOF value.
Caveat: Record comparison is relative to literature values compiled by the authors in Fig. 4b/Supplementary Table 2.
5 · Results · Fig. 4b · Linked to 3 structured results
C2 and C8 side-chain analogues were synthesised but excluded from main transport discussion because C2 had significantly lower crystallinity and C8 had changed crystallinity/stacking mode.
Caveat: No first-hand electrical/thermoelectric values are reported for C2 or C8 in the supplied documents.
30 · Supplementary Figure 19 · Supplementary Fig. 19 · Linked to 4 structured results
Increasing alkyl side-chain length increases interlayer spacing and weakens interlayer electronic coupling, reducing mobility/conductivity and increasing Seebeck coefficient.
Caveat: Main electrical trend is for C1/C3/C4; C2 and C8 were excluded from main comparison due crystallinity/stacking caveats.
5 · Conclusion · Linked to 9 structured results
Alkyl chains do not significantly alter in-plane frontier-orbital distribution or monolayer band structure; they mainly act through interlayer spacing.
Caveat: Based on calculations and surface charge distributions, not a direct experimental intralayer transport measurement.
3 · Results · Fig. 2a-c · Linked to 6 structured results
All three main Ni3(HATI_CX)2 MOFs show positive Seebeck coefficients, interpreted as hole-dominated/p-type transport.
Caveat: Carrier sign is inferred from Seebeck sign.
4 · Results · Fig. 4a · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni3(HATI_C1)2 | Ni3(C27H21N9)2Ni(II) square-planar Ni[NH]4/Ni-N4 secondary building units in a pi-d conjugated 2D framework · methyl-substituted hexaiminotriindole ligand HATI-C1 | 2D · PristineLayered 2D c-MOF; AA-inclined stacking assigned; triclinic unit cell; interlayer spacing 3.40 Angstrom. | 2 · Results · Fig. 1 |
| Ni3(HATI_C2)2 | Ni3(HATI_C2)2; full empirical formula not reportedNi(II) square-planar Ni[NH]4/Ni-N4 secondary building units in a pi-d conjugated 2D framework · ethyl-substituted hexaiminotriindole ligand HATI-C2 | 2D · PristineLayered 2D c-MOF analogue; interlayer distance 3.59 Angstrom; lower crystallinity than C1/C3/C4. | 30 · Supplementary Figure 19 · Supplementary Fig. 19 |
| Ni3(HATI_C3)2 | Ni3(C33H33N9)2Ni(II) square-planar Ni[NH]4/Ni-N4 secondary building units in a pi-d conjugated 2D framework · n-propyl-substituted hexaiminotriindole ligand HATI-C3 | 2D · PristineLayered 2D c-MOF; AA-inclined stacking assigned; triclinic unit cell; interlayer spacing 3.68 Angstrom. | 2 · Results · Fig. 1 |
| Ni3(HATI_C4)2 | Ni3(C36H39N9)2Ni(II) square-planar Ni[NH]4/Ni-N4 secondary building units in a pi-d conjugated 2D framework · n-butyl-substituted hexaiminotriindole ligand HATI-C4 | 2D · PristineLayered 2D c-MOF; AA-inclined stacking assigned; triclinic unit cell; interlayer spacing 3.70 Angstrom. | 2 · Results · Fig. 1 |
| Ni3(HATI_C8)2 | Ni3(HATI_C8)2; full empirical formula not reportedNi(II) square-planar Ni[NH]4/Ni-N4 secondary building units in a pi-d conjugated 2D framework · octyl-substituted hexaiminotriindole ligand HATI-C8 | 2D · PristineLayered 2D c-MOF analogue; interlayer spacing 4.37 Angstrom; crystallinity and stacking mode changed significantly. | 30 · Supplementary Figure 19 · Supplementary Fig. 19 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni3(HATI_C1)2 film on heavily doped n-type Siresearch_0056__mat__ni3_hati_c1 | Thin Film · Target Sample · Pristine Framework | Deposited in a N2 glovebox and transferred air-free into the photoelectron spectrometer analysis chamber.heavily doped n-type Si wafer | 3 · XPS and UPS |
| Ni3(HATI_C1)2 computational modelresearch_0056__mat__ni3_hati_c1 | Model · Model System · Model | DFTB/HSE06/PBE-D3BJ model system for monolayer and bulk band-structure calculations. | 3 · Results · Fig. 2 |
| Ni3(HATI_C1)2 pressed pelletresearch_0056__mat__ni3_hati_c1 | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed on polymer film in split sleeve; heated at 150 C in vacuum for 2 h before conductivity/Seebeck measurements.Seebeck pellet: 2 mm x 5 mm, thickness about 0.4 mm; channel length/width 0.5 mm/2 mm. | 3 · Electrical conductivity |
| Ni3(HATI_C1)2 black powderresearch_0056__mat__ni3_hati_c1 | Powder · Target Sample · Pristine Framework | Filtered black powder washed with water and acetone, then dried under vacuum at room temperature. | 6 · Synthetic procedures |
| Ni3(HATI_C2)2 black powderresearch_0056__mat__ni3_hati_c2 | Powder · Paper Level Unspecified · Pristine Framework | Filtered black powder washed with water and acetone, then dried under vacuum at room temperature. | 6 · Synthetic procedures |
| Ni3(HATI_C3)2 film on heavily doped n-type Siresearch_0056__mat__ni3_hati_c3 | Thin Film · Target Sample · Pristine Framework | Deposited in a N2 glovebox and transferred air-free into the photoelectron spectrometer analysis chamber.heavily doped n-type Si wafer | 3 · XPS and UPS |
| Ni3(HATI_C3)2 computational modelresearch_0056__mat__ni3_hati_c3 | Model · Model System · Model | DFTB/HSE06/PBE-D3BJ model system for monolayer and bulk band-structure calculations. | 3 · Results · Fig. 2 |
| Ni3(HATI_C3)2 pressed pelletresearch_0056__mat__ni3_hati_c3 | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed on polymer film in split sleeve; heated at 150 C in vacuum for 2 h before conductivity/Seebeck measurements.Seebeck pellet: 2 mm x 5 mm, thickness about 0.4 mm; channel length/width 0.5 mm/2 mm. | 3 · Electrical conductivity |
| Ni3(HATI_C3)2 black powderresearch_0056__mat__ni3_hati_c3 | Powder · Target Sample · Pristine Framework | Filtered black powder washed with water and acetone, then dried under vacuum at room temperature. | 6 · Synthetic procedures |
| Ni3(HATI_C4)2 film on heavily doped n-type Siresearch_0056__mat__ni3_hati_c4 | Thin Film · Target Sample · Pristine Framework | Deposited in a N2 glovebox and transferred air-free into the photoelectron spectrometer analysis chamber.heavily doped n-type Si wafer | 3 · XPS and UPS |
| Ni3(HATI_C4)2 computational modelresearch_0056__mat__ni3_hati_c4 | Model · Model System · Model | DFTB/HSE06/PBE-D3BJ model system for monolayer and bulk band-structure calculations. | 3 · Results · Fig. 2 |
| Ni3(HATI_C4)2 pressed pelletresearch_0056__mat__ni3_hati_c4 | Pellet · Target Sample · Pristine Framework | 8 mg powder pressed on polymer film in split sleeve; heated at 150 C in vacuum for 2 h before conductivity/Seebeck measurements.Seebeck pellet: 2 mm x 5 mm, thickness about 0.4 mm; channel length/width 0.5 mm/2 mm. | 3 · Electrical conductivity |
| Ni3(HATI_C4)2 black powderresearch_0056__mat__ni3_hati_c4 | Powder · Target Sample · Pristine Framework | Filtered black powder washed with water and acetone, then dried under vacuum at room temperature. | 6 · Synthetic procedures |
| Ni3(HATI_C8)2 black powderresearch_0056__mat__ni3_hati_c8 | Powder · Paper Level Unspecified · Pristine Framework | Filtered black powder washed with water and acetone, then dried under vacuum at room temperature. | 6 · Synthetic procedures |