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n-Diamond : Dynamical stability of proposed structures

Baldissin, G and Bull, DJ 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
Schools: Schools > School of Computing, Science and Engineering > Salford Innovation Research Centre (SIRC)
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: 29 Oct 2015 00:10
URI: http://usir.salford.ac.uk/id/eprint/33656

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