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arXiv · 1904.09505

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

Aurélie U. Ortiz·Anne Boutin·François-Xavier Coudert
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Abstract

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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Aurélie U. Ortiz, Anne Boutin, François-Xavier Coudert. 2019-04-20. Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations. https://doi.org/10.1039/c4cc00734d

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