Dynamical disorder in hydroxo- and nitrite-sodalitecages investigated by first principles simulations

First principles computer simulations for two synthetic sodium sodalites, nitrite-sodalite and hydroxo-sodalite dihydrate show that long-range electrostatic host-guest interactions affect the motion of the hosted anions. These results are in agreement with the literature experimental data. They provide clearer information than the experimental data and are able to explain at the microscopic level the dynamical disorder experimentally observed. Dynamical disorder is present in many zeolites, both natural and synthetic. Our results indicate that the vibrational motion of the framework directly influences the dynamical behaviour of the hosted species.