Title
Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: comparison with n-diamond
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Diamond and related materials. - Amsterdam
Volume/pages
19(2010) :1 , p. 73-77
ISSN
0925-9635
ISI
000274234500013
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The energy-loss near-edge structure (ELNES) spectra of several carbon allotropes (non-hydrogenated and hydrogenated face-centered cubic (FCC) carbon, rhombohedral carbon, glitter, hexagonite and lonsdaleite) are calculated within the supercell-core-excited density functional theory approach. In particular an experimental ELNES spectrum of new diamond (n-diamond) [Konyashin et al., Diamond Relat. Mater. 10, (2001) 99102] is compared with the ELNES spectra of FCC carbon, rhombohedral carbon and the so-called glitter structure. Our calculations show that the ELNES spectrum considered in that publication cannot be that of FCC carbon.
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