Muschielok C., Oberhofer H. · Journal of Chemical Physics · 2019 · 015102
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 computational/theory study of pristine M(ta)2 model systems and reports no experimental synthesis route for any studied material.
Caveat: Main text references prior experimental Fe and Zn triazolates and a CSD Cu(ta)2 base structure, but does not provide recipes; synthesis_routes is therefore intentionally empty.
p.7 / article p.151,015102-6 · III. Methods and computational details
Replacing Fe with Ru in the triazolate topology lowers effective masses and gives the highest calculated Bardeen-Shockley mobilities among the three models.
Caveat: Ru(ta)2 is proposed computationally and had not been synthesised experimentally according to the authors.
p.12 / article p.151,015102-11 · V. Conclusions · Linked to 4 structured results
The authors conclude that metal-centre substitution mainly changes carrier effective mass, while elasticity and deformation-potential variations are smaller contributors to mobility trends.
Caveat: Conclusion is based on Bardeen-Shockley band-transport model assumptions for ideal crystals.
p.12 / article p.151,015102-11 · V. Conclusions · Linked to 6 structured results
All three pristine M(ta)2 frameworks have large bandgaps, so intrinsic carrier concentrations are expected to be near zero without doping or defects.
Caveat: Mobility calculations assess present carriers; conductivity still depends on carrier density from doping or defects.
p.8 / article p.151,015102-7 · IV. Results and discussion · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| iron(II) 1,2,3-triazolate MOF, Fe(ta)2 | Fe(ta)2Fe(II) centres in cubic metal(II)-1,2,3-triazolate framework · 1,2,3-triazolate (ta-) linkers | 3D · Model SystemCubic M(II)-1,2,3-triazolate; space group Fd-3m (no. 227); FCC conventional cell model generated by substituting metal centres into cubic Cu(ta)2 structure. | p.7 / article p.151,015102-6 · III. Methods and computational details |
| ruthenium(II) 1,2,3-triazolate MOF, Ru(ta)2 | Ru(ta)2Ru(II) centres in cubic metal(II)-1,2,3-triazolate framework · 1,2,3-triazolate (ta-) linkers | 3D · Model SystemPredicted cubic M(II)-1,2,3-triazolate; space group Fd-3m (no. 227); FCC conventional cell model generated by substituting metal centres into cubic Cu(ta)2 structure. | p.3 / article p.151,015102-2 · Introduction |
| zinc(II) 1,2,3-triazolate MOF, Zn(ta)2 | Zn(ta)2Zn(II) centres in cubic metal(II)-1,2,3-triazolate framework · 1,2,3-triazolate (ta-) linkers | 3D · Model SystemCubic M(II)-1,2,3-triazolate; space group Fd-3m (no. 227); FCC conventional cell model generated by substituting metal centres into cubic Cu(ta)2 structure. | p.2 / article p.151,015102-1 · Abstract |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Fe(ta)2 pristine computational modelresearch_0733__mat__fe_ta2 | Model · Model System · Model | Pristine periodic DFT model generated by metal substitution into the cubic Cu(ta)2 framework and optimised using FHI-aims. | p.7 / article p.151,015102-6 · III. Methods and computational details |
| Ru(ta)2 pristine computational modelresearch_0733__mat__ru_ta2 | Model · Model System · Model | Pristine periodic DFT model generated by metal substitution into the cubic Cu(ta)2 framework and optimised using FHI-aims. | p.7 / article p.151,015102-6 · III. Methods and computational details |
| Zn(ta)2 pristine computational modelresearch_0733__mat__zn_ta2 | Model · Model System · Model | Pristine periodic DFT model generated by metal substitution into the cubic Cu(ta)2 framework and optimised using FHI-aims. | p.7 / article p.151,015102-6 · III. Methods and computational details |