Dynamical properties of potassium ion K+ trapped in a fullerene C60 cage: An MD simulation

Abstract We have simulated a system composed of endohedral fullerene K + @C 60 molecules. Atomically detailed MD simulations have allowed us to analyze the dynamics of a potassium ion inside a fullerene cage and the motion of K + @C 60 molecules. The mean square displacement, the translational velocity correlation functions and their Fourier transforms, and the librational frequency of a K + ion inside a C 60 cage have been calculated for several temperatures of the studied system. The librational frequency of a potassium ion inside a fullerene cage has been estimated. The solid-fluid phase transition has been observed in the system.