Primary study2020
Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks
Skorupskii G., Trump B.A., Kasel T.W. et al. · Nature Chemistry · 2020
Reported here: LaHHTP computational model
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LaHHTP computational model
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2020–2020publication span
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| LaHHTP computational model2020 · Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks | LaHHTP model derived from NdHHTP by metal substitutionLa atoms substituted into the crystallographic NdHHTP framework; terminal hydroxides used for charge neutrality. · HHTP linkers in periodic DFT model. | 3D · Model SystemComputational model for electronic band structure, DOS and c-spacing sensitivity. | main p.134 · Computational methods |