Baldissin, G and Bull, DJ ORCID: https://orcid.org/0000-0001-9406-2031
2013,
'n-Diamond : Dynamical stability of proposed structures'
, Diamond and Related Materials, 34
, pp. 60-64.
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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.
Item Type: | Article |
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Schools: | Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre |
Journal or Publication Title: | Diamond and Related Materials |
Publisher: | Elsevier |
Refereed: | Yes |
ISSN: | 0925-9635 |
Related URLs: | |
Funders: | Engineering and Physical Sciences Research Council (EPSRC) |
Depositing User: | DJ Bull |
Date Deposited: | 14 Jul 2015 16:02 |
Last Modified: | 15 Feb 2022 19:03 |
URI: | http://usir.salford.ac.uk/id/eprint/33656 |
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