Ab initio calculation of the energy-loss near-edge structure of some carbon allotropes: Comparison with n-diamond

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 Ionsdaleite) 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) 99-102] 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 (C) 2009 Elsevier B.V. All rights reserved