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arXiv · 1202.6030

Prediction of a novel monoclinic carbon allotrope

Maximilian Amsler·José A. Flores-Livas·Silvana Botti·Miguel A. L. Marques·Stefan Goedecker
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Abstract

A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call $M10$-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa and consists purely of $sp^3$ bonds. It has a high bulk modulus and is almost as hard as diamond. A comparison of the simulated X-ray diffraction pattern shows a good agreement with experimental results from cold compressed graphite.

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Maximilian Amsler, José A. Flores-Livas, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker. 2012-02-27. Prediction of a novel monoclinic carbon allotrope. https://doi.org/10.1140/epjb/e2013-40639-4

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