Title
Density-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphiteDensity-functional theory calculations of the electron energy-loss near-edge structure of Li-intercalated graphite
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Electron microscopy for materials research (EMAT)
Theoretical study of matter (TSM)
Publication type
article
Publication
Oxford,
Subject
Physics
Chemistry
Source (journal)
Carbon. - Oxford
Volume/pages
47(2009):10, p. 2501-2510
ISSN
0008-6223
ISI
000268429000025
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We have studied the structural and electronic properties of lithium-intercalated graphite (LIG) for various Li content. Atomic relaxation shows that Li above the center of the carbon hexagon in a AAAA stacked graphite is the only stable Li configuration in stage 1 intercalated graphite. Lithium and Carbon 1s energy-loss near-edge structure (ELNES) calculations are performed on the Li-intercalated graphite using the core-excited density-functional theory formulation. Several features of the Li 1s ELNES are correlated with reported experimental features. The ELNES spectra of Li is found to be electron beam orientation sensitive and this property is used to assign the origin of the various Li 1s ELNES features. Information about core-hole screening by the valence electrons and charge transfer in the LIG systems is obtained from the C 1s ELNES and valence charge density difference calculations, respectively.
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