摘要
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.
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.
基金
This work was financially supported by the National Natural Science Foundation of China （Grant No. 11204007）, the 111 Project （B17035）, tile Natural Science New Star of Science and Technologies Research Plan in Shaanxi Province of China （Grant No. 2017KJXX-53）, and Education Com- mittee Natural Science Foundation in Shaanxi Province of China （Grant No. 16JK1049）. Xiao-Feng Shi is acknowledged for help- fill discussions and comments on the manuscript. All the authors thank the computing facilities at the High Performance Computing Center of Xidian University.
