Car–Parrinello Simulations of Prussian Blue: Structure, Dynamics, and Electronic Properties

We present Car–Parrinello molecular dynamics simulations of insoluble Prussian blue. This substance represents a metal–organic framework with the cages being filled with water molecules. The stability of electronic states with different multiplicities and the relevant Kohn–Sham orbitals are analyzed. The structure of the water molecules corresponds essentially to that of a liquid. In contrast, the dynamics of the enclosed water molecules is close to the behavior of ice due to the influence of the nanosized cage.