Atomic structure of Pd-intercalated graphite by high-resolution electron microscopy and first principles calculations

Atomic structure of Pd-intercalated graphite is investigated by high-resolu tion electron microscopy, and a structural model for the Pd intercalation i n the graphite {002} planes is proposed. Image calculation based on the mod el agrees well with the observed HREM image. Structural optimization by nl, initio ultrasoft pseudopotential confirms the stable structure of Pd inter calation, in good agreement with experimental results. The present work ind icates that the combination of atomic observation with theoretical calculat ion is an effective method for determining the atomic structure.