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A novel hybrid sp-sp2 metallic carbon allotrope

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In this paper, we propose a novel hybrid sp-sp2 monoclinic carbon allotrope mC12. This allotrope is a promising light metallic material, the mechanical and electronic properties of which are studied… Click to show full abstract

In this paper, we propose a novel hybrid sp-sp2 monoclinic carbon allotrope mC12. This allotrope is a promising light metallic material, the mechanical and electronic properties of which are studied based on first-principles calculations. The structure of this new mC12 is mechanically and dynamically stable at ambient pressure and has a low equilibrium density due to its large cell volume. Furthermore, calculations of the elastic constants and moduli reveal that mC12 has a rigid mechanical property. Finally, it exhibits metallic characteristics, owing to the mixture of sp-sp2 hybrid carbon atoms.

Keywords: carbon allotrope; carbon; hybrid sp2; sp2 metallic; novel hybrid

Journal Title: Frontiers of Physics
Year Published: 2018

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