n-Diamond : Dynamical stability of proposed structures

Baldissin, G; Bull, DJ

Abstract

A number of experimental works, mainly under extreme conditions, report a carbon phase with the same reflections as diamond but showing additional reflections that are forbidden for diamond. The crystal structure of this phase, called n-diamond by Hirai and Kondo (H. Hirai and K.-i. Kondo, Science 253 (1991) 772-774), remains unclear. By means of ab initio calculations based on density functional perturbation theory, the dynamical stability of the structures proposed to be n-diamond has been investigated up to a pressure of 30 GPa. According to the calculations, a tetragonal carbon allotrope, called glitter (M.J. Bucknum and R. Hoffman, J. Am. Chem. Soc. 116 (1994) 11456-11464), is the best candidate. The calculated electronic structure and bulk modulus of glitter are critically discussed.

Citation

Baldissin, G., & Bull, D. (2013). n-Diamond : Dynamical stability of proposed structures. Diamond and Related Materials, 34, 60-64. https://doi.org/10.1016/j.diamond.2013.01.010

• Journal Article Type: Article
• Acceptance Date: Jan 23, 2013
• Publication Date: Apr 1, 2013
• Deposit Date: Jul 14, 2015
• Journal: Diamond and Related Materials
• Print ISSN: 0925-9635
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 34
• Pages: 60-64
• DOI: https://doi.org/10.1016/j.diamond.2013.01.010
• Publisher URL: http://dx.doi.org/10.1016/j.diamond.2013.01.010
• Related Public URLs: http://www.journals.elsevier.com/diamond-and-related-materials
• Additional Information: Funders : Engineering and Physical Sciences Research Council (EPSRC); Projects : Doctoral Training Award