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Prediction of a novel monoclinic carbon allotrope

Abstract

A novel allotrope of carbon with P2/m symmetry was identified during an 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 s p 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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Correspondence to Silvana Botti.

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Amsler, M., Flores-Livas, J., Marques, M. et al. Prediction of a novel monoclinic carbon allotrope. Eur. Phys. J. B 86, 383 (2013). https://doi.org/10.1140/epjb/e2013-40639-4

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Keywords

  • Solid State and Materials