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Article

Metal-Organic Framework Breathing in Electric Field: A Theoretical Study

The Journal of Physical Chemistry C. 2019. Vol. 123. No. 16. P. 10333-10338.
Kolesnikov A., Budkov Y., Mollmer J., Kiselev M., Glaser R.

In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric eld consists of two parts: the electrostatic energy of the dielectric body in the external electric eld and elastic energy of the framework. The rst contribution is calculated from the rst principles of statistical mechanics with an account of MOF symmetry. By minimizing the obtained free energy and solving the resulting system of equations, we obtain the local electric eld and the parameter of the unit cell (angle ). The paper also studies the cross-section area of the unit cell and the polarization as functions of the external electric eld. We obtain the hysteresis in the region of the structural transition of the framework. Our results are in qualitative agreement with the literature data of the molecular dynamics (MD) simulation of MIL-53(Cr).