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Dr. Nerina Armata, Dr. Remedios Cortese, Prof. Dario Duca and Prof. Roberto Triolo Alkali-Metal Azides Interacting with Metal–Organic Frameworks ChemPhysChem 14

Version of Record online: 19 NOV 2012 | DOI: 10.1002/cphc.201200752

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Stabilization of alkali-metal azides by interaction with metal–organic frameworks (MOFs) is studied for differently sized MOF fragments (e.g. see figure) at the density functional theory level. The interactions involve several moieties of both MOFs and MN3 (M=Li, Na, K, Rb, Cs). This suggests that MOFs are suitable candidates for trapping high energy density materials.

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