Eur. Phys. J. B (2013) 86: 383
https://doi.org/10.1140/epjb/e2013-40639-4

Regular Article

Prediction of a novel monoclinic carbon allotrope

¹ Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
² Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle, Germany
³ Institut Lumière Matière, UMR5306 Université Lyon 1 – CNRS Université de Lyon, 69622 Villeurbanne Cedex, France
⁴ European Theoretical Spectroscopy Facility  

^a e-mail: silvana.botti@univ-lyon1.fr
^b e-mail: stefan.goedecker@unibas.ch

Received: 1 July 2013
Received in final form: 15 July 2013
Published online: 16 September 2013

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 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.