Novel carbons: habits and oddities

Boulfelfel, Salah Eddine, Selli, Daniele and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2014. Novel carbons: habits and oddities. Journal of Inorganic and General Chemistry 640 (5) , pp. 681-688. 10.1002/zaac.201300652

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Abstract

Carbon is a surprising material in all respects. In this Review, we present results of metadynamics calculations for crystal structure prediction of novel carbon polymorphs with even and odd rings. So-called superhard graphite results from cold-compressing graphite. We review the results of molecular dynamics simulations on the graphite-to-diamond phase transition, that yields Oganov's M-carbon. The latter, like some of the modifications predicted by metadynamics, features five- and seven-membered odd rings. We identify the role of odd rings at times of phase nucleation, and we speculate on the preference for odd-membered rings over even motifs in a context of nucleation and phase growth.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry Professional Services > Advanced Research Computing @ Cardiff (ARCCA)
Subjects:	Q Science > QD Chemistry
Publisher:	Wiley: 12 months - No Online Open
ISSN:	0044-2313
Last Modified:	01 Nov 2022 09:23
URI:	https://orca.cardiff.ac.uk/id/eprint/87770

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