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arxiv: 1202.6030 · v1 · pith:5AW5GOUBnew · submitted 2012-02-27 · ❄️ cond-mat.mtrl-sci · physics.comp-ph

Prediction of a novel monoclinic carbon allotrope

classification ❄️ cond-mat.mtrl-sci physics.comp-ph
keywords carbonallotropegraphitenovelab-initioaboveagreementalmost
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A novel allotrope of carbon with $P2/m$ symmetry was identified during an \emph{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 $sp^3$ 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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