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

• Published in: Diamond and related materials 2010, Vol.19 (1), p.73-77
• Main Authors: Dadsetani, M., Titantah, J.T., Lamoen, D.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; DFT; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; ELNES; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; lonsdaleite; Materials science; Methods of electronic structure calculations; n-diamond; Physics; Specific materials
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2009.11.004

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) 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.