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Graphite intercalation compounds structural feature

We report results of first-principles molecular orbital calculations on model clusters of graphite (C24), alkali graphite intercalation compounds (MC48 M = Li, Na, K, Rb, Cs), fullerene (Ceo), and fluorinated fullerenes (CeoFa, x — 18, 36, 48). The calculated partial densities of states (pDOS) are compared with measured x-ray absorption near edge structure (XANES) spectra, x-ray photoelectron spectra (XPS), x-ray emission spectra (XES), and ultraviolet photoelectron spectra (UPS). In the case of graphite and its compounds, the calculated pDOS well reproduce features of the observed XANES and UPS spectra. The calculated pDOS and the observed XPS, UPS and XANES of CeoFx (x = 0, 36, 48) are also in satisfactory accordance. [Pg.301]

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Compounds intercalation compound

Graphite compounds

Graphite intercalate

Graphite intercalates

Graphite intercalation

Graphite intercalation compound

Graphite, intercalation compounds structures

Graphitic compounds

Graphitic structure

Graphitization structure

Intercalated graphite

Intercalated structures

Intercalating compounds

Intercalation compounds

Intercallation compounds

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