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

TL;DR

This study uses first principles molecular simulations to predict and analyze the flexibility of two aluminium-based MOFs, CAU-13 and NOTT-300, which have similar topology to the well-known breathing MOF MIL-53(Al).

Contribution

The paper introduces the first computational predictions of flexibility for CAU-13 and NOTT-300 MOFs, expanding understanding of their structural behavior.

Findings

Predicted flexibility of CAU-13 and NOTT-300 MOFs.

Characterized their structural response to external stimuli.

Compared their behavior to MIL-53(Al).

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.