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1 papers
Castner A.T., Su H., Svensson Grape E. et al. · Journal of the American Chemical Society · 2022
Reported here: Zr6O4(OH)4(OAc)10(NDI-OH)2 DFT cluster model
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Zr6O4(OH)4(OAc)10(NDI-OH)2 DFT cluster model2022 · Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework | Zr6O4(OH)4(OAc)10(NDI-OH)2 model systemone Zr6O4(OH)4 cluster capped with acetate ions · two NDI-OH linkers; Li+, K+, or TBA+ counterion variants | 0D · Model SystemSingle cluster with two linkers used for DFT spin-density and cation-bridge calculations. | 18 · DFT setup for single cluster with two linkers · Figure 8 |