First-principles calculation of graphite intercalation compound with density functinal theory

Abstract

First-principle calculations are the state-of-the-art theoretical method to explain the physico-chemical properties of solid and solid surface and owing to the predictability of the theory it gives us the guideline for the material design. In this article recent studies on the first-principles calculation of graphite intercalation compound are reviewd and our first-principles calculations on Li intercalation compunds are also shown. The calculation are in good agreement with the experimetal results reported. We also predict some results of the energy barrier for the intercaltion of Li to the stepped ghaphite surface.