Implications of finite-size and surface effects on nanosize intercalation materials

A Monte Carlo simulation of a two-dimensional lattice gas with free boundar ies is used to study the effects of surface and size on the chemical potent ial-composition curves of intercalation compounds. In particular we are int erested in electrochemically active nanosize lithium intercalation compound s. Both surface and size effects were found to modify the chemical potentia l versus composition behavior of our model. By the manipulation of grain si ze and surface energy it may be possible to fine tune a material's chemical potential versus composition behavior.