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Prediction of a novel monoclinic carbon allotrope

M. Amsler, J. Flores-Livas, M. Marques, S. Botti, S. Goedecker

The European Physical Journal B, 86, 383, (2013)

DOI: 10.1140/epjb/e2013-40639-4

Download: BibTEX

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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{"type":"article", "name":"m.amsler20139", "author":"M. Amsler and J. Flores-Livas and M. Marques and S. Botti and S. Goedecker", "title":"Prediction of a novel monoclinic carbon allotrope", "journal":"The European Physical Journal B", "volume":"86", "OPTnumber":"9", "OPTmonth":"9", "year":"2013", "OPTpages":"383", "OPTnote":"", "OPTkey":"", "DOI":"10.1140/epjb/e2013-40639-4"}
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