Theory Department
Max Planck Institute of Microstructure Physics
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Amsler, M., Flores Livas, J. A., Marques, M. A. L., Botti, S., Goedecker, S.

Prediction of a novel monoclinic carbon allotrope
European Physical Journal B 86, (9),pp 383/1-3 (2013)
A novel allotrope of carbon with P2/m symmetry was identified during an ab initio minimahopping 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 sp3 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.

TH-2013-35