Le K.N., Hendon C.H. · Physical Chemistry Chemical Physics · 2019 · 25773-25778
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 DFT calculations are expected to underestimate semiconductor band gaps, so experimental perturbations may be larger.
Caveat: General known DFT limitation stated by authors.
4 · Computational Methods · Linked to 2 structured results
The authors consider PBEsol sufficient because HSE06 and PBEsol give qualitatively consistent band-structure conclusions.
Caveat: SI comparison is qualitative and does not provide tabulated HSE06 numerical band gaps.
4 · PBEsol functional compare to GGA functional · Figure S4 · Linked to 2 structured results
Expansion of monolayer Ni3(HIB)2 shifts Ni-N antibonding states below the Fermi level, producing a piezoreductive transition and magnetic moment.
Caveat: Predicted computationally; no experimental pressure-dependent magnetic/electronic measurement reported.
3 · Results and discussion · Fig. 3/Fig. 4 · Linked to 5 structured results
Ni3(HITP)2 is more rigid than Ni3(HIB)2 under pressure, attributed to the denser covalent C-C framework of the HITP ligand.
Caveat: Based on computed structural/energetic pressure response; representative linked results do not exhaust the full extracted SI table series.
4 · Results and discussion · Fig. 4 · Linked to 3 structured results
Hydrostatic negative pressure/lattice expansion closes the Ni3(HITP)2 monolayer band gap and installs in-plane metallicity around -10 kB.
Caveat: DFT band gaps are stated by authors to be systematically underestimated; no experimental conductivity under pressure was measured.
2 · Results and discussion · Fig. 2 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni3(hexaiminobenzene)2 / Ni3(HIB)2 | Ni3(C6H6N6)2 (abbreviated Ni3(HIB)2)Nickel centres coordinated to imino-nitrogen atoms in a 2D conductive MOF sheet · HIB = hexaiminobenzene | 2D · Model System2D-connected conductive MOF; monolayer model studied under hydrostatic pressure. | 1 · Introduction · Fig. 1 |
| Ni3(hexaiminotriphenylene)2 / Ni3(HITP)2Browse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(C18H6N6)2 (abbreviated Ni3(HITP)2)Nickel centres coordinated to imino-nitrogen atoms in a 2D conductive MOF sheet · HITP = 2,3,6,7,10,11-hexaiminotriphenylene | 2D · Model System2D-connected conductive MOF; monolayer model studied under hydrostatic pressure. | 1 · Introduction · Fig. 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni3(HIB)2 bulk literature sample contextresearch_0329__mat__mat_ni3_hib2 | Unknown · Paper Level Unspecified · Pristine Framework | literature conductivity context only; not prepared or measured in this paper | 1 · Introduction |
| Ni3(HIB)2 monolayer computational modelresearch_0329__mat__mat_ni3_hib2 | Model · Model System · Model | equilibrated DFT monolayer; hydrostatic pressure applied by lattice-constant scalingsingle monolayer in ~20 A vacuum | 4 · Computational Methods |
| Ni3(HITP)2 bulk literature sample contextresearch_0329__mat__mat_ni3_hitp2 | Unknown · Paper Level Unspecified · Pristine Framework | literature conductivity context only; not prepared or measured in this paper | 1 · Introduction |
| Ni3(HITP)2 monolayer computational modelresearch_0329__mat__mat_ni3_hitp2 | Model · Model System · Model | equilibrated DFT monolayer; hydrostatic pressure applied by lattice-constant scalingsingle monolayer in ~20 A vacuum | 4 · Computational Methods |