Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations - Archive ouverte HAL Access content directly
Journal Articles Chemical Communications Year : 2014

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

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.
Fichier principal
Vignette du fichier
1904.09505.pdf (936.2 Ko) Télécharger le fichier
Origin : Files produced by the author(s)

Dates and versions

hal-02310203 , version 1 (05-08-2021)

Identifiers

Cite

Aurélie Ortiz, Anne Boutin, François-Xavier Coudert. Prediction of flexibility of metal–organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations. Chemical Communications, 2014, 50 (44), pp.5867. ⟨10.1039/c4cc00734d⟩. ⟨hal-02310203⟩
40 View
45 Download

Altmetric

Share

Gmail Facebook X LinkedIn More