Talin A.A., Centrone A., Ford A.C. et al. · Science · 2014 · 66-69
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.
Ohmically conducting porous MOFs such as TCNQ@Cu3(BTC)2 could be useful for conformal electronic devices, reconfigurable electronics and sensors.
Caveat: Application statement is prospective; no device application demonstration beyond transport measurements.
1 · abstract · Linked to 2 structured results
TCNQ resides in the Cu3(BTC)2 pores without destroying the face-centred-cubic HKUST-1 crystalline structure.
Caveat: Thin-film and powder diffraction are combined in the argument.
2 · main text · Fig. 1C; Fig. S2 · Linked to 3 structured results
Guest molecular orbitals that can accept charge are important for high conductivity: TCNQ conducts, F4-TCNQ is less conductive and unstable, and H4-TCNQ is essentially nonconducting despite similar loading.
Caveat: F4-TCNQ transport was explicitly described as semiquantitative because the guest is volatile and conductivity was unstable.
3 · main text · Fig. 2A; Fig. 3A · Linked to 6 structured results
Infiltrating Cu3(BTC)2 pores with TCNQ converts an otherwise poorly conducting HKUST-1 thin-film device into an ohmic conductor with conductivity as high as 7 S/m.
Caveat: Best conductivity is a rounded text value; exposure-time plot for separate devices shows lower maximum values.
1 · abstract · Fig. 2A · Linked to 3 structured results
Spectroscopy supports a partial charge-transfer interaction between TCNQ and Cu3(BTC)2, rather than formation of bulk CuTCNQ.
Caveat: Charge-transfer magnitudes are inferred from literature correlations of vibrational shifts.
2 · main text · Fig. 3A-D · Linked to 6 structured results
The conductivity increase with TCNQ exposure time is consistent with percolation of localised conducting regions rather than uniform doping.
Caveat: Based on a fit to several devices; exact sample-to-sample variation is graphical.
2 · main text · Fig. 2F · Linked to 2 structured results
Calculations suggest that TCNQ binds to Cu paddlewheels and can form a continuous pathway through the unit cell, enabling electronic coupling between dimeric Cu subunits.
Caveat: This is a computationally proposed configuration; the SI notes a one-dimensional representation and fixed MOF framework approximation.
3 · main text · Fig. 3E-F · Linked to 6 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| F4-TCNQ@Cu3(BTC)2Browse family: HKUST-1 / Cu₃(BTC)₂ | F4-TCNQ@Cu3(BTC)2Cu(II) paddlewheel units · BTC plus infiltrated 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane | 3D · CompositeGuest-loaded HKUST-1 comparison material. | 3 · main text · Fig. 2A |
| Guest@Cu3(BTC)2 computational model systemsBrowse family: HKUST-1 / Cu₃(BTC)₂ | H2O@CuBTC, TCNQ@Cu3(BTC)2, F4-TCNQ@Cu3(BTC)2, H4-TCNQ@Cu3(BTC)2 clusters and periodic TCNQ@Cu3(BTC)2Cu paddlewheel cluster or fixed periodic Cu3(BTC)2 framework · BTC and model guest molecules | unknown · Model SystemMolecular clusters optimised with NWChem; periodic model optimised with VASP/PBEsol. | 5 · Computational Methods · Figs. S5-S7 |
| H4-TCNQ@Cu3(BTC)2Browse family: HKUST-1 / Cu₃(BTC)₂ | H4-TCNQ@Cu3(BTC)2; elemental analysis model includes residual CH2Cl2Cu(II) paddlewheel units · BTC plus infiltrated H4-TCNQ | 3D · CompositeGuest-loaded HKUST-1 comparison material. | 3 · main text · Fig. 2A; Fig. 3A |
| Cu3(BTC)2 (HKUST-1)Browse family: HKUST-1 / Cu₃(BTC)₂ | Cu3(BTC)2; hydrated as Cu3(BTC)2.xH2OBinuclear Cu(II) paddlewheel units · BTC, benzene-1,3,5-tricarboxylate | 3D · PristineFace-centred cubic Fm3m HKUST-1; preferred (111) orientation in thin films. | 1 · main text · Fig. 1C |
| TCNQ@Cu3(BTC)2Browse family: HKUST-1 / Cu₃(BTC)₂ | TCNQ@Cu3(BTC)2; elemental analysis consistent with 1 TCNQ:2 Cu3(BTC)2Cu(II) paddlewheel units bridged by TCNQ at open metal sites · BTC plus infiltrated 7,7,8,8-tetracyanoquinodimethane (TCNQ) | 3D · CompositeHKUST-1 framework retained after TCNQ infiltration; slight lattice expansion. | 1 · abstract |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| F4-TCNQ-infiltrated Cu3(BTC)2 thin-film deviceresearch_0088__mat__mat_f4tcnq_hkust1 | Thin Film · Target Sample · Guest Loaded | guest-infiltrated comparison device; exact exposure route not fully specifiedPt/SiO2 patterned Si wafer · nominal host film thickness 100 nm | 3 · main text · Fig. 2A |
| Computational guest@Cu3(BTC)2 cluster and periodic modelsresearch_0088__mat__mat_guest_hkust1_models | Model · Model System · Model | DFT-optimised clusters and periodic structures | 5 · Computational Methods · Figs. S5-S7 |
| H4-TCNQ-infiltrated Cu3(BTC)2 thin-film deviceresearch_0088__mat__mat_h4tcnq_hkust1 | Thin Film · Pristine Control · Guest Loaded | H4-TCNQ guest-infiltrated comparison devicePt/SiO2 patterned Si wafer · nominal host film thickness 100 nm | 3 · main text · Fig. 2A |
| H4-TCNQ@Cu3(BTC)2 powderresearch_0088__mat__mat_h4tcnq_hkust1 | Powder · Pristine Control · Guest Loaded | as-synthesised H4-TCNQ infiltrated powder with residual solvent inferred | 3 · Elemental Analysis · Table S1 |
| As-grown Cu3(BTC)2.xH2O thin-film device on Pt/SiO2research_0088__mat__mat_hkust1 | Thin Film · Pristine Control · Pristine Framework | as-grown hydrated film measured in airSi wafer with 100 nm SiO2 and 100 nm Pt pads; pad dimensions 800 um by 400 um; electrode gaps 100, 150, and 200 um · nominal 100 nm | 1 · main text · Fig. 2A |
| Activated Cu3(BTC)2 powderresearch_0088__mat__mat_hkust1 | Powder · Pristine Control · Pristine Framework | heated under vacuum to remove water | 2 · Figure S1 caption · Fig. S1 |
| Cu3(BTC)2.xH2O film on borosilicate before and after TCNQ or H4-TCNQ adsorptionresearch_0088__mat__mat_tcnq_hkust1 | Thin Film · Paper Level Unspecified · Guest Loaded | spectroscopy films before/after guest adsorptionborosilicate substrate | 3 · figure caption · Fig. 3A-B |
| TCNQ-infiltrated Cu3(BTC)2 thin-film deviceresearch_0088__mat__mat_tcnq_hkust1 | Thin Film · Target Sample · Guest Loaded | vacuum activated then exposed to saturated TCNQ/CH2Cl2 solution; dried in air for powder BET samplePt/SiO2 patterned Si wafer · nominal Cu3(BTC)2 film thickness 100 nm | 1 · main text · Fig. 2A |
| TCNQ@Cu3(BTC)2 powderresearch_0088__mat__mat_tcnq_hkust1 | Powder · Target Sample · Guest Loaded | activated Cu3(BTC)2 powder after TCNQ exposure | 2 · Figure S1 and Elemental Analysis · Fig. S1; Table S1 |