Granados-Tavera K., Montenegro-Pohlhammer N., Cardenas-Jiron G. · Surfaces and Interfaces · 2023 · 103002
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.
C60-containing clusters absorb at longer wavelengths than corresponding clusters without fullerene, supporting photoconductive donor-acceptor behaviour.
Caveat: Only the C60-cluster absorption table is available in the main article; SI tables for no-C60 clusters were not provided.
8 · 3.3 Electronic Absorption Properties · Table 3 · Linked to 5 structured results
Incorporating C60 in the MOF pores reduces the calculated direct band gap for all five porphyrin MOF models.
Caveat: Band gaps are computational PBE+D3 values read from Fig. 3 labels.
7 · 3.2 Electronic Properties · Fig. 3 · Linked to 10 structured results
SI no-fullerene cluster absorption data support the paper's comparison that fullerene-containing clusters shift absorption to longer wavelengths than corresponding clusters without C60.
Caveat: The claim compares selected longest-wavelength exact table entries; it remains computational and not experimentally validated in this paper.
8 · 3.3 Electronic Absorption Properties · Tables 3 and 3S · Linked to 4 structured results
For donor-substituted MOF@C60 models, C60 p orbitals dominate the low-energy unoccupied crystalline orbitals, enabling ligand-to-fullerene charge transfer; 4@C60 is an exception because NO2 shifts the LUCOs to ligand orbitals.
Caveat: Qualitative PDOS interpretation from main text and Fig. 4.
8 · 3.2 Electronic Properties · Fig. 4 · Linked to 5 structured results
The Zn-O clusters and linkers hinder charge transport in the full molecular junction; truncated wl models show much higher conductance and current.
Caveat: Truncated wl systems are computational comparison models, not full MOF structures.
9 · 3.4 Charge transport properties in molecular junction system · Table 5 · Linked to 6 structured results
For the full 38 angstrom junction, 1@C60 has lower current than 1 at 0.1 V but higher current and conductance at 0.2 V, attributed to stronger donor-acceptor injection at higher bias.
Caveat: DFT-NEGF device model only; no experimental transport measurement.
9 · 3.4 Charge transport properties in molecular junction system · Table 4 · Linked to 6 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| MOF 1 (NH2 (amine)-substituted Zn-porphyrin DA-MOF) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF modelZn-O clusters and Zn-porphyrin centres · H4TCPB linker and DA-ZnP porphyrin ligand with NH2 (amine) at 10,20 meso positions | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 1@C60 (NH2 (amine)-substituted Zn-porphyrin DA-MOF with fullerene) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF model with C60Zn-O clusters and Zn-porphyrin centres · H4TCPB linker, DA-ZnP porphyrin ligand with NH2 (amine), and C60 guest | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 2 (OH (hydroxy)-substituted Zn-porphyrin DA-MOF) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF modelZn-O clusters and Zn-porphyrin centres · H4TCPB linker and DA-ZnP porphyrin ligand with OH (hydroxy) at 10,20 meso positions | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 2@C60 (OH (hydroxy)-substituted Zn-porphyrin DA-MOF with fullerene) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF model with C60Zn-O clusters and Zn-porphyrin centres · H4TCPB linker, DA-ZnP porphyrin ligand with OH (hydroxy), and C60 guest | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 3 (OMe (methoxy)-substituted Zn-porphyrin DA-MOF) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF modelZn-O clusters and Zn-porphyrin centres · H4TCPB linker and DA-ZnP porphyrin ligand with OMe (methoxy) at 10,20 meso positions | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 3@C60 (OMe (methoxy)-substituted Zn-porphyrin DA-MOF with fullerene) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF model with C60Zn-O clusters and Zn-porphyrin centres · H4TCPB linker, DA-ZnP porphyrin ligand with OMe (methoxy), and C60 guest | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 4 (NO2 (nitro)-substituted Zn-porphyrin DA-MOF) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF modelZn-O clusters and Zn-porphyrin centres · H4TCPB linker and DA-ZnP porphyrin ligand with NO2 (nitro) at 10,20 meso positions | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 4@C60 (NO2 (nitro)-substituted Zn-porphyrin DA-MOF with fullerene) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF model with C60Zn-O clusters and Zn-porphyrin centres · H4TCPB linker, DA-ZnP porphyrin ligand with NO2 (nitro), and C60 guest | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 5 (NMe2 (dimethylamine)-substituted Zn-porphyrin DA-MOF) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF modelZn-O clusters and Zn-porphyrin centres · H4TCPB linker and DA-ZnP porphyrin ligand with NMe2 (dimethylamine) at 10,20 meso positions | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| MOF 5@C60 (NMe2 (dimethylamine)-substituted Zn-porphyrin DA-MOF with fullerene) | Zn2(TCPB)-(DA-ZnP)-based porphyrin MOF model with C60Zn-O clusters and Zn-porphyrin centres · H4TCPB linker, DA-ZnP porphyrin ligand with NMe2 (dimethylamine), and C60 guest | 3D · Model SystemPeriodic porphyrin-based MOF model derived from DA-MOF / C60_NH2_DA-MOF reference structure | 3 · Introduction · Scheme 1 |
| TD-DFT optical benchmark set (DA-ZnP, C60, and C60@Zn(TPP)) | DA-ZnP / C60 / C60@Zn(TPP) molecular benchmark modelsZn porphyrin centre in DA-ZnP and C60@Zn(TPP); none for C60 · Porphyrin benchmark molecules and fullerene | unknown · Model SystemMolecular benchmark models used to choose the TD-DFT functional for optical calculations | 8 · 3.3 Electronic Absorption Properties · Table 1S |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| 1research_0362__mat__mof_1 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| 1@C60research_0362__mat__mof_1_c60 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| 1@C60_wlresearch_0362__mat__mof_1_c60 | Model · Model System · Model | truncated molecular junction model without linker and Zn-O clusters | 9 · 3.4 Charge transport properties in molecular junction system · Fig. 7S |
| porphyrin unit 1research_0362__mat__mof_1 | Model · Model System · Model | isolated porphyrin unit TD-DFT model in dimethylformamide | 5 · Supporting Information · Table 2S |
| 1_wlresearch_0362__mat__mof_1 | Model · Model System · Model | truncated molecular junction model without linker and Zn-O clusters | 9 · 3.4 Charge transport properties in molecular junction system · Fig. 7S |
| 2research_0362__mat__mof_2 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| 2@C60research_0362__mat__mof_2_c60 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| porphyrin unit 2research_0362__mat__mof_2 | Model · Model System · Model | isolated porphyrin unit TD-DFT model in dimethylformamide | 5 · Supporting Information · Table 2S |
| 3research_0362__mat__mof_3 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| 3@C60research_0362__mat__mof_3_c60 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| porphyrin unit 3research_0362__mat__mof_3 | Model · Model System · Model | isolated porphyrin unit TD-DFT model in dimethylformamide | 5 · Supporting Information · Table 2S |
| 4research_0362__mat__mof_4 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| 4@C60research_0362__mat__mof_4_c60 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| porphyrin unit 4research_0362__mat__mof_4 | Model · Model System · Model | isolated porphyrin unit TD-DFT model in dimethylformamide | 5 · Supporting Information · Table 2S |
| 5research_0362__mat__mof_5 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| 5@C60research_0362__mat__mof_5_c60 | Model · Model System · Model | periodic DFT model | 3 · Introduction · Scheme 1 |
| porphyrin unit 5research_0362__mat__mof_5 | Model · Model System · Model | isolated porphyrin unit TD-DFT model in dimethylformamide | 5 · Supporting Information · Table 2S |
| TD-DFT optical benchmark moleculesresearch_0362__mat__optical_benchmark_set | Model · Model System · Model | molecular TD-DFT benchmark in reported solvents | 4 · Supporting Information · Table 1S |