Feng Q., Li X., Li X. · Nano Letters · 2024 · 3462-3469
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 paper is a purely computational screening/theory study; no first-hand synthesis route, experimental conductivity, porosity, electrochemistry, or thermoelectric measurement is reported.
Caveat: The main text proposes two possible experimental realisation pathways by analogy, but these are not recipes for the three predicted materials.
article p3466 · Results and discussion
The three predicted MOFs are classified as type-I multiferroics because ferrimagnetism arises from direct d-p spin coupling while ferroelectric/antiferroelectric polarisation originates from dipole moments in the organic rings.
Caveat: All evidence is computational.
article p3464 · Results and discussion · Figure S8; Table S2 · Linked to 6 structured results
The authors suggest redox-active coordination chemistry with postsynthetic reduction and surface self-assembly as possible future routes to realise the predicted candidates.
Caveat: No reagent quantities, reaction conditions, workup, activation, or target-material synthesis outcome are reported; not extracted as synthesis_routes under the computational-paper rule.
article p3466 · Results and discussion
All three predicted MOFs are bipolar magnetic semiconductors where electron doping shifts the Fermi level to the conduction band for spin-up half-metallicity, while hole doping shifts it to the valence band for spin-down half-metallicity.
Caveat: The current-polarisation claim is inferred from calculated band structures under simulated doping, not from a device measurement.
article p3466 · Results and discussion · Figure S13 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cr(1,2,3,4-trazine)2 | Cr(1,2,3,4-trazine)2Cr atoms / Cr cations · 1,2,3,4-trazine six-membered heterocyclic ligands | 2D · Model SystemPredicted 2D square MOF screened from 128 Cr-heterocycle frameworks; ferrimagnetic antiferroelectric bipolar magnetic semiconductor model. | article p3463 · Results and discussion · Figure 2a |
| Cr(1,2,4-triazine)2 | Cr(1,2,4-triazine)2Cr atoms / Cr cations · 1,2,4-triazine six-membered heterocyclic ligands | 2D · Model SystemPredicted 2D square MOF screened from 128 Cr-heterocycle frameworks; ferrimagnetic antiferroelectric bipolar magnetic semiconductor model. | article p3463 · Results and discussion · Figure 2a |
| Cr(1,2-oxazine)2 | Cr(1,2-oxazine)2Cr atoms / Cr cations · 1,2-oxazine six-membered heterocyclic ligands | 2D · Model SystemPredicted 2D square MOF screened from 128 Cr-heterocycle frameworks; ferrimagnetic ferroelectric bipolar magnetic semiconductor model. | article p3463 · Results and discussion · Figure 2a |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cr(1,2,3,4-trazine)2 periodic monolayer/square-MOF modelresearch_0738__mat__cr_1234_trazine_2 | Model · Model System · Model | First-principles relaxed 2D MOF model; FE/AFE, FiM/FM and doped states evaluated computationally.2D monolayer model with 20 Angstrom vacuum spacing | article p3463 · Results and discussion · Figure 2a |
| Cr(1,2,4-triazine)2 periodic monolayer/square-MOF modelresearch_0738__mat__cr_124_triazine_2 | Model · Model System · Model | First-principles relaxed 2D MOF model; FE/AFE, FiM/FM and doped states evaluated computationally.2D monolayer model with 20 Angstrom vacuum spacing | article p3463 · Results and discussion · Figure 2a |
| Cr(1,2-oxazine)2 periodic monolayer/square-MOF modelresearch_0738__mat__cr_12_oxazine_2 | Model · Model System · Model | First-principles relaxed 2D MOF model; FE, AFE, FiM/FM and doped states evaluated computationally.2D monolayer model with 20 Angstrom vacuum spacing | SI p2 · Computational methods |