Monoclinic C2/m-20 carbon: a novel superhard sp(3) carbon allotrope

Xing M. J.; Li B. H.; Yu Z. T.; Chen Q.

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Monoclinic C2/m-20 carbon: a novel superhard sp(3) carbon allotrope

机译：单醚C2 / M-20碳：一种新型超硬SP（3）碳异滴量

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Based on density function theory with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation, the structural, mechanical, and electronic properties of C2/m-20 carbon have been systematically investigated in this paper. The elastic constants and phonon spectra calculations show that C2/m-20 carbon is mechanically stable and dynamically stable at 0 GPa and 100 GPa. From our calculations, we found that C2/m-20 carbon has a larger bulk modulus of 412 GPa, a larger shear modulus of 463 GPa, a larger Young's modulus of 1010 GPa, and a hardness of 70.6 GPa, which means that it is a superhard material with potential technological and industrial applications. C2/m-20 carbon exhibits greater anisotropy than C2/m-16 carbon and M-carbon using Young's modulus and the universal anisotropic index. In addition, C2/m-20 carbon is an indirect and wide semiconductor with a band gap of 5.10 eV. The most extraordinary thing is that the band gap increases with increasing pressure.

机译：基于密度函数理论，在广义梯度近似框架中具有超声伪软件方案，本文系统地研究了C2 / M-20碳的结构，机械和电子性质。弹性常数和声子光谱计算表明，C2 / M-20碳在0GPa和100gPa的0GPa和100GPa处机械稳定和动态稳定。从我们的计算来看，我们发现C2 / M-20碳具有412GPa的较大体积模量，较大的剪切模量为463GPa，较大的杨氏模量为1010GPa，硬度为70.6GPa，这意味着它是具有潜在技术和工业应用的超硬材料。 C2 / M-20碳表现出比使用杨氏模量和通用各向异性指数的C2 / M-16碳和M-Carbon具有更大的各向异性。此外，C2 / M-20碳是间接和宽半导体，具有5.10eV的带隙。最重要的是带隙随着压力的增加而增加。

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《RSC Advances》 |2016年第39期|共6页
作者
Xing M. J.; Li B. H.; Yu Z. T.; Chen Q.;
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Kunming Univ Sci &

Technol Fac Informat Engn &

Automat Kunming 650051 Peoples R China;

Kunming Univ Sci &

Technol Fac Informat Engn &

Automat Kunming 650051 Peoples R China;

Kunming Univ Sci &

Technol Fac Informat Engn &

Automat Kunming 650051 Peoples R China;

Kunming Univ Sci &

Technol Fac Informat Engn &

Automat Kunming 650051 Peoples R China;

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正文语种 eng
中图分类化学;
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1. Monoclinic C2/m-20 carbon: a novel superhard sp(3) carbon allotrope [J] . Xing M. J., Li B. H., Yu Z. T., RSC Advances . 2016,第39期

机译：单醚C2 / M-20碳：一种新型超硬SP（3）碳异滴量
2. Orthorhombic C14 carbon: A novel superhard sp(3) carbon allotrope [J] . Yang Xigui, Lv Chaofan, Liu Shijie, Carbon: An International Journal Sponsored by the American Carbon Society . 2020,第期

机译：正交C14碳：一种新型超硬的SP（3）碳异滴量
3. C-20 - T carbon: a novel superhard sp(3) carbon allotrope with large cavities [J] . Wang Jia-Qi, Zhao Chun-Xiang, Niu Chun-Yao, Journal of Physics. Condensed Matter . 2016,第47期

机译：C-20-T碳：具有大孔洞的新型超硬sp（3）碳同素异形体
4. Production of Superhard Carbon Rich Boron Carbon (B_(11.72)C_(3.28)) Based Composite in the B_4C-Al-WC-Co-Cu System through SHS and SPS Techniques [C] . Lembit Kommel, Marek Tarraste, Märt Kolnes, European Powder Metallurgy Association;Euro International powder metallurgy congress exhibition . 2015

机译：通过SHS和SPS技术在B_4C-Al-WC-Co-Cu体系中生产超硬碳富硼碳（B_（11.72）C_（3.28））基复合材料
5. Thermal and electron chemistry of C1 and C2 hydrocarbons and fluorocarbons on platinum(111) and carbon-covered platinum(111) [D] . Sloan, Diann Alberas 1995

机译：铂（111）和碳覆盖的铂（111）上C1和C2碳氢化合物和碳氟化合物的热和电子化学
6. A Reinvestigation of a Superhard Tetragonal sp3 Carbon Allotrope [O] . Mengjiang Xing, Binhua Li, Zhengtao Yu, 2016

机译：超硬四方sp3碳同素异形体的再研究
7. Superhard sp2–sp3 hybrid carbon allotropes with tunable electronic properties [O] . Meng Hu, Mengdong Ma, Zhisheng Zhao, 2016

机译：超硬sp2-sp3杂化碳同素异形体，具有可调电子特性

Monoclinic C2/m-20 carbon: a novel superhard sp(3) carbon allotrope

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