Mahmoudi Gahrouei M., Vlastos N., D'Souza R. et al. · Journal of Chemical Theory and Computation · 2024 · 3976-3992
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.
Zn3C6O6, Cd3C6O6, and Zn-NH-MOF are predicted to have higher power factors than Ni3(HITP)2, suggesting promise for thermoelectric applications.
Caveat: The comparison is computational and uses a constant relaxation time approximation; the paper notes electron scattering from curvature is not accounted for.
main p.14, article p.3989 · Conclusions · Linked to 3 structured results
This paper is a computational benchmark and reports no first-hand synthesis recipe for the studied MOF model systems.
Caveat: Some introduction passages cite experimental syntheses and thermoelectric data from previous literature, but those are not first-hand synthesis routes for this paper.
main p.3, article p.3978 · Theoretical Calculations
Electrical-conductivity calculations use a constant relaxation time approximation, so possible curvature effects on electron scattering are not included.
main p.11, article p.3986 · Thermoelectric Properties · Linked to 2 structured results
Band gap has the strongest contribution to the calculated thermoelectric properties; after imposing common gaps of 0.5, 1, and 2 eV, discrepancies between methods are reduced.
Caveat: The adjusted-gap analysis is a thought experiment and assumes semiconducting behaviour even for some metallic geometries.
main p.13, article p.3988 · Importance of Band Structure Shape · Figures 12 and 13 · Linked to 4 structured results
Stacking generally increases electrical conductivity by adding overlapping orbitals, but often lowers the band gap and Seebeck coefficient; the balance controls thermoelectric performance.
Caveat: Ni3(HITP)2 is an exception in which the n-type monolayer has better performance than the stacked structure according to DFT-PBE and GFN-xTB.
main p.14, article p.3989 · Conclusions · Linked to 4 structured results
GFN-xTB is adequate for predicting MOF band-structure shape and density of states trends, but not reliable band gaps.
Caveat: Benchmark covered only four nonmagnetic 2D MOF families and not magnetic MOFs.
main p.1, article p.3976 · Abstract · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cd3C6O6 two-dimensional MOF model | Cd3C6O6Cd nodes coordinated by oxygen atoms. · Oxygenated C6O6 conjugated organic network/linker. | 2D · Model SystemModelled as monolayer, AA-stacked, and AB-stacked geometries in the main-text discussion; SI structural tables also label a serrated Cd3C6O6 geometry. | main p.6, article p.3981 · Results and Discussion · Figure S18 |
| Ni3(HITP)2 two-dimensional MOF modelBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2Ni nodes coordinated by imino nitrogen donors. · HITP = 2,3,6,7,10,11-hexaiminotriphenylene. | 2D · Model SystemModelled as flat and wavy monolayers plus flat and wavy AA-stacked geometries. | main p.2, article p.3977 · Introduction |
| Zn3C6O6 two-dimensional MOF model | Zn3C6O6Zn nodes coordinated by oxygen atoms; square-planar Zn coordination noted for monolayer and AA-stacked structures. · Oxygenated C6O6 conjugated organic network/linker. | 2D · Model SystemModelled as monolayer, AA-stacked, and serrated geometries; AB-stacked starting geometries did not converge to a distinct AB minimum in several methods. | main p.2, article p.3977 · Introduction |
| Zn-NH-MOF two-dimensional model | Zn-NH-MOF; Zn/C/N/H frameworkZn nodes coordinated by nitrogen donors; wavy geometry has tetrahedral Zn coordination and flat geometry square-planar Zn coordination. · Nitrogen- and hydrogen-containing conjugated carbon network. | 2D · Model SystemModelled as monolayer, AA-stacked, serrated, and flat/wavy variants; wavy structures were energetically favoured after phonon analysis. | main p.1, article p.3976 · Abstract |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cd3C6O6 AA-stacked modelresearch_0245__mat__cd3c6o6 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic stacked model; DFT-PBE c = 3.226 A in SI Table S10. | main p.6, article p.3981 · Results and Discussion · Figure S18 |
| Cd3C6O6 AB-stacked modelresearch_0245__mat__cd3c6o6 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated for DFT-PBE and GFN1-xTB.not_applicable · Periodic stacked model; SI structural tables label a Cd3C6O6 serrated geometry with DFT-PBE c = 6.360 A. | SI text around Figure S18/S21 · Supporting Information · Figures S18 and S21 |
| Cd3C6O6 monolayer modelresearch_0245__mat__cd3c6o6 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic monolayer; DFT-PBE c = 19.993 A in SI Table S10. | main p.6, article p.3981 · Results and Discussion · Figure S18 |
| Flat AA-stacked Ni3(HITP)2 modelresearch_0245__mat__ni3_hitp2 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic stacked model; DFT-PBE c = 3.233 A in SI Table S7. | main p.6, article p.3981 · Results and Discussion · Figure 3 |
| Flat Ni3(HITP)2 monolayer modelresearch_0245__mat__ni3_hitp2 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic monolayer with 20 A vacuum layer. | main p.5, article p.3980 · Results and Discussion · Figure 3 |
| Wavy AA-stacked Ni3(HITP)2 modelresearch_0245__mat__ni3_hitp2 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated for DFT and GFN2-xTB.not_applicable · Periodic stacked model; DFT-PBE c = 3.323 A in SI Table S7. | SI p.8 · Supporting Information · Table S7 |
| Wavy Ni3(HITP)2 monolayer modelresearch_0245__mat__ni3_hitp2 | Model · Model System · Model | Geometry optimised for DFT/GFN-xTB; DFTB-mio did not yield a wavy minimum.not_applicable · Periodic monolayer with 20 A vacuum layer. | main p.6, article p.3981 · Results and Discussion · Figure 3 |
| Zn3C6O6 AA-stacked modelresearch_0245__mat__zn3c6o6 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic stacked model; DFT-PBE c = 3.283 A in SI Table S1. | SI p.2 · Supporting Information · Table S1 |
| Zn3C6O6 monolayer modelresearch_0245__mat__zn3c6o6 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic monolayer with 20 A vacuum layer. | main p.3, article p.3978 · Theoretical Calculations · Figure 1 |
| Zn3C6O6 serrated modelresearch_0245__mat__zn3c6o6 | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic stacked/serrated model; DFT-PBE c = 5.918 A in SI Table S1. | main p.5, article p.3980 · Results and Discussion · Figure 1 |
| Zn-NH-MOF AA-stacked modelresearch_0245__mat__zn_nh_mof | Model · Model System · Model | Wavy AA-stacked geometry modelled as energetically favourable; flat AA comparison also considered.not_applicable · Periodic stacked model; DFT-PBE c = 3.596 A in SI Table S4. | main p.6, article p.3981 · Results and Discussion · Figure 2 |
| Flat Zn-NH-MOF monolayer reference modelresearch_0245__mat__zn_nh_mof | Model · Model System · Model | Reference flat geometry retained for comparison in SI Figure S13.not_applicable · Periodic monolayer with 25 A vacuum layer. | main p.6, article p.3981 · Results and Discussion · Figure S13 |
| Zn-NH-MOF serrated modelresearch_0245__mat__zn_nh_mof | Model · Model System · Model | Geometry optimised and electronic/thermoelectric properties calculated.not_applicable · Periodic serrated model; DFT-PBE c = 6.755 A in SI Table S4. | main p.11, article p.3986 · Results and Discussion · Figure 8 |
| Wavy Zn-NH-MOF monolayer modelresearch_0245__mat__zn_nh_mof | Model · Model System · Model | Wavy unit cell selected after phonon analysis and modelled for band/transport properties.not_applicable · Periodic monolayer with 25 A vacuum layer. | main p.6, article p.3981 · Results and Discussion · Figure 2 |