Prediction of a novel monoclinic carbon allotrope

Abstract

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 $s{p}^3$ 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.

3 pages, 3 figures

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Crystal structure prediction using the Minima Hopping method
• The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon
• Structural Metastability of Endohedral Silicon Fullerenes

Cited by in corpus (1)

• Interpenetrating Graphene Networks: Three-dimensional Node-line Semimetals with Massive Negative Linear Compressibilities