Yang L.-M., Ganz E., Svelle S. et al. · Journal of Materials Chemistry C · 2014 · 7111-7125
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 authors state that the calculated band structures indicate direct band-gap materials without flat bands, suggesting doping could increase conductivity for applications.
Caveat: Band-structure figure captions are present in the supplied SI text; later SI pages beyond page 25 were not visually attached, so this remains a main-text-supported interpretation.
7123 · III.F · Figs. S24-S29 cited · Linked to 3 structured results
The computed optical properties support possible use in optoelectronic devices such as solar cells, LEDs, field-effect transistors and OLEDs.
Caveat: Application relevance is proposed from calculations; no device measurements are reported.
7124 · IV · Linked to 3 structured results
The paper is a computational study and does not report a first-hand synthesis route, device fabrication, electrical transport experiment, or thermoelectric measurement.
Caveat: The introduction cites experimental syntheses from other papers, but the v2 computational-paper rule excludes synthesis_routes here.
7112 · I-II
Bulk modulus decreases as the linker is extended from UiO-66 to UiO-67 to UiO-68.
Caveat: Computed perfect hydroxylated crystals; defects and partial occupancy were not modelled.
7113 · III.B · Table 1 · Linked to 3 structured results
Large negative formation enthalpies indicate high stability and suggest the unmade Ti and Hf analogues are promising fabrication targets.
Caveat: Thermodynamic feasibility is computational; actual synthesis conditions are not provided.
7116 · III.C.i · Table 2 · Linked to 3 structured results
M-O bonds are mainly ionic with some covalency, while C-O, C-H and C-C bonds in the organic linkers are mainly covalent.
Caveat: SI Table S3 was read; it reports HC/MEC/BOP for M-UiO-66 and M-UiO-68, while UiO-67 BOP/charge values were not calculated.
29-32 · Supporting Information · Table S3 · Linked to 3 structured results
The corrected HOCO-LUCO gap spans about 2.9-4.1 eV and decreases with linker extension, providing a route to tune optical/electronic properties.
Caveat: Gaps are DFT values corrected by a scissor operation; most analogues lack experimental gap data.
7118-7119 · III.D · Table 3 and Fig. 5 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Hf-UiO-66Browse family: Hf–UiO-66 / UiO-66(Hf) | Hf6O32C48H28Hf analogue of UiO-66 hydroxyoxo node, modelled by substituting Hf for Zr · BDC (1,4-benzenedicarboxylate) | 3D · Model SystemHydroxylated UiO-66 model; F-43m (216), face-centred cubic | 7115 · III.B · Table 1 |
| Hf-UiO-67 | Hf24O128C336H208Hf analogue of UiO-67 hydroxyoxo node · BPDC (4,4'-biphenyl-dicarboxylate) | 3D · Model SystemHydroxylated UiO-67 model; P-43m (215), simple cubic | 7124 · IV |
| Hf-UiO-68 | Hf6O32C120H76Hf analogue of UiO-68 hydroxyoxo node · TPDC (terphenyl dicarboxylate) | 3D · Model SystemHydroxylated UiO-68 model; F-43m (216), face-centred cubic | 7124 · IV |
| Ti-UiO-66 | Ti6O32C48H28Ti analogue of UiO-66 hydroxyoxo node, modelled by substituting Ti for Zr · BDC (1,4-benzenedicarboxylate) | 3D · Model SystemHydroxylated UiO-66 model; F-43m (216), face-centred cubic | 7114-7115 · III.A-B · Table 1 |
| Ti-UiO-67 | Ti24O128C336H208Ti analogue of UiO-67 hydroxyoxo node · BPDC (4,4'-biphenyl-dicarboxylate) | 3D · Model SystemHydroxylated UiO-67 model; P-43m (215), simple cubic | 7113-7115 · III.A-B · Table 1 |
| Ti-UiO-68 | Ti6O32C120H76Ti analogue of UiO-68 hydroxyoxo node · TPDC (terphenyl dicarboxylate) | 3D · Model SystemHydroxylated UiO-68 model; F-43m (216), face-centred cubic | 7113-7115 · III.A-B · Table 1 |
| Zr-UiO-66 | Zr6O32C48H28Zr6O4(OH)4(CO2)12 hydroxyoxo node · BDC (1,4-benzenedicarboxylate) | 3D · Model SystemHydroxylated UiO-66 model; F-43m (216), face-centred cubic | 7113-7115 · III.A-B · Table 1 |
| Zr-UiO-67 | Zr24O128C336H208Zr hydroxyoxo UiO-67 node · BPDC (4,4'-biphenyl-dicarboxylate) | 3D · Model SystemHydroxylated UiO-67 model; P-43m (215), simple cubic | 7114-7115 · III.A-B · Table 1 |
| Zr-UiO-68 | Zr6O32C120H76Zr hydroxyoxo UiO-68 node · TPDC (terphenyl dicarboxylate) | 3D · Model SystemHydroxylated UiO-68 model; F-43m (216), face-centred cubic | 7114-7115 · III.A-B · Table 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Hf-UiO-66 hydroxylated perfect-crystal modelresearch_0242__mat__hf_uio66 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7112 · II |
| Hf-UiO-67 hydroxylated perfect-crystal modelresearch_0242__mat__hf_uio67 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7112 · II |
| Hf-UiO-68 hydroxylated perfect-crystal modelresearch_0242__mat__hf_uio68 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7112 · II |
| Ti-UiO-66 hydroxylated perfect-crystal modelresearch_0242__mat__ti_uio66 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7113-7115 · III.A-B · Table 1 |
| Ti-UiO-67 hydroxylated perfect-crystal modelresearch_0242__mat__ti_uio67 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7112 · II |
| Ti-UiO-68 hydroxylated perfect-crystal modelresearch_0242__mat__ti_uio68 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7112 · II |
| Zr-UiO-66 hydroxylated perfect-crystal modelresearch_0242__mat__zr_uio66 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7113-7115 · III.A-B · Table 1 |
| Zr-UiO-67 hydroxylated perfect-crystal modelresearch_0242__mat__zr_uio67 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7113-7115 · III.A-B · Table 1 |
| Zr-UiO-68 hydroxylated perfect-crystal modelresearch_0242__mat__zr_uio68 | Model · Model System · Model | perfect hydroxylated desolvated crystal; single stable configuration at 0 K | 7113-7115 · III.A-B · Table 1 |