Prediction of a novel monoclinic carbon allotrope

  • Maximilian Amsler
  • José A. Flores-Livas
  • Miguel A.L. Marques
  • Silvana Botti
  • Stefan Goedecker
Regular Article

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.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Maximilian Amsler
    • 1
  • José A. Flores-Livas
    • 2
  • Miguel A.L. Marques
    • 3
  • Silvana Botti
    • 3
  • Stefan Goedecker
    • 1
  1. 1.Department of PhysicsUniversität BaselBaselSwitzerland
  2. 2.Max-Planck Institut für MikrostrukturphysikHalleGermany
  3. 3.Institut Lumière Matière, UMR5306 Université Lyon 1 – CNRS Université de LyonVilleurbanne CedexFrance

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