In this work a breaking of interatomic bonds of kaolinite unit cell under a microwave irradiation was studied. Using density functional theory method (DFT), free energy of the unit cell was computed: without an external field created by the microwave radiation, with the field along (100), and (010) and (001) directions of the unit cell. It was shown that unit cell free energy differences are several kJ/mol. Computational results are backed up by a band structure computation. The conlcution is that there is no bond breaking in the caolinite unit cell caused by the microwave irradiation.

Keywords: kaolinite, microwave field, covalent bonds, discontinuity, ab inito, density functional theory, unit cell, free energy, electronic band structure, clay