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Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
Published 20 Apr 2019 in cond-mat.mtrl-sci | (1904.09505v1)
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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