Molecular Dynamics Study of Model System for C₈K Type Compounds

抄録

By using the molecular dynamics method, structural and dynamical properties of a model system of C₈K type compounds are studied. The model consists of one intercalant layer sandwiched by rigid graphite layers. The solid-liquid transition of intercalant ion system is observed, and the static and dynamical properties of the liquid state are investigated. The calculation of the pair distribution function clarifies the characteristic local structure of the “liquid”. The observation of traces of the ionic motions reveals that the motions of ions have a strong correlation. It is not the case that an individual ion jumps from a site to another one independently. The analysis of the activation energy of the calculated self-diffusion constant of the intercalant ions also leads to a conclusion consistent with this.