Collective Buckling in Metal-Organic Framework Materials

TL;DR

This paper presents a theoretical framework for understanding collective buckling phenomena in metal-organic frameworks, linking microscopic linker behavior to macroscopic phase transitions under strain.

Contribution

It introduces a novel lattice Hamiltonian model for collective buckling in MOFs, incorporating microscopic linker properties and coupling effects, with analysis of phase transitions.

Findings

Critical temperature estimates for buckling transitions

Application to MOF-5 under uniaxial strain

Quantitative description of collective buckling phenomena

Abstract

We develop a framework to describe collective buckling in metal-organic frameworks (MOFs). Starting from the microscopic structure of a single organic linker, we define a buckling coordinate governed by an effective double-well potential. Coupling between linkers is introduced within a dipole-dipole approximation, resulting in an effective lattice Hamiltonian. We analyze the transition between ordered and disordered phases within a mean-field approximation and estimate the critical temperature. As an illustrative example for our theory, we discuss the collective buckling instability for the prototypical cubic framework MOF-5 under different values of uniaxial strain. Our approach provides a quantitative description of collective buckling in framework materials.