Primary study2019
Rational modifications of PCN-700 to induce electrical conductivity: A computational study
Chong S., Kim J. · Dalton Transactions · 2019
Reported here: Ce-PCN-700-DHBQ computational model
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Ce-PCN-700-DHBQ computational model
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2019–2019publication span
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| Ce-PCN-700-DHBQ computational model2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study | Not specifiedCe-substituted PCN-700 metal clusters, replacing Zr4+ with Ce4+ in the model · PCN-700 framework with DHBQ linkers at z-axial vacant sites | 3D · Model SystemGeometry-optimised Ce-substituted PCN-700-DHBQ model; Ce 4f band overlaps DHBQ-derived LUCO. | main p.7, article p.108 · Metal substitution · Fig. 5 and Fig. 6 |