Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

Anne Boutin; Aur\'elie U. Ortiz; Fran\c{c}ois-Xavier Coudert

arxiv: 1904.09505 · v1 · pith:2JT5UFD3new · submitted 2019-04-20 · ❄️ cond-mat.mtrl-sci

Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

Aur\'elie U. Ortiz , Anne Boutin , Fran\c{c}ois-Xavier Coudert This is my paper

classification ❄️ cond-mat.mtrl-sci

keywords flexibilitycau-13firstframeworksmetal-organicnott-300principlesaluminium-based

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Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have a wine rack topology similar to that of MIL-53(Al), the archetypal breathing MOF, yet their flexibility has not been demonstrated so far.

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Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations

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