First-principles studies on Pd intercalated graphite

Q. Sun, D. S. Wang, Q. Wang, T. Oku, Y. Kawazoe

Research output: Contribution to journalConference articlepeer-review

2 Citations (Scopus)


Based on first-principles calculations, structure optimization of Pd intercalated graphite is performed and the equilibrium values for lattice constants are obtained, in agreement with experimental values. In graphite the carbon atoms within the basal plane are bound together by strong covalent σ-bonds, while atoms in adjacent layers are weakly bound by Van der Waal bonds, results in semimetal. Being intercalated with Pd, due to Pd-4d and C-2p hybridizations, partial charge transfers occur from Pd to C, which increase the density of states at Fermi level and make the compound metallic-like; the heat of formation is found to be 2.45eV for per Pd atom intercalation.

Original languageEnglish
Pages (from-to)283-288
Number of pages6
JournalMolecular Crystals and Liquid Crystals
Publication statusPublished - 2000
EventISIC 10 - 10th International Symposium on Intercalation Compounds - Okazaki, Jpn
Duration: 1999 May 301999 Jun 3


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