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A new cubic superhard large-cell carbon allotrope: c-C200
Results in Physics ( IF 5.3 ) Pub Date : 2020-10-01 , DOI: 10.1016/j.rinp.2020.103457
Xuanmin Zhu , Haiyan Yan , Meiguang Zhang , Qun Wei

A new cubic superhard large-cell carbon allotrope with 200 carbon atoms per unit cell (named c-C200) is theoretically predicted by the unbiased swarm structure searching techniques combined with the first-principles calculations. The phonon and elastic constants calculations show that c-C200 is dynamically and mechanically stable. The calculated hardness of c-C200 is 47 GPa, which means that c-C200 is a potential superhard material. The calculated electronic band structure of c-C200 shows that it is a quasi-direct band gap semiconductor with a gap of 2.781 eV.



中文翻译:

新型立方超硬大细胞碳同素异形体:c -C 200

理论上通过无偏群结构搜索技术结合第一性原理计算,可以预测出每单位晶格具有200个碳原子的新型立方超硬大晶格碳同素异形体(称为c -C 200)。声子和弹性常数计算表明,c -C 200是动态和机械稳定的。c -C 200的计算硬度为47 GPa,这意味着c -C 200是潜在的超硬材料。计算出的c -C 200的电子带结构表明,它是间隙为2.781 eV的准直接带隙半导体。

更新日期:2020-10-08
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