科研之友
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摘要
In this paper, we propose a novel hybrid sp-sp (2) monoclinic carbon allotrope mC(12). 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 mC(12) 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 mC(12) has a rigid mechanical property. Finally, it exhibits metallic characteristics, owing to the mixture of sp-sp (2) hybrid carbon atoms.
