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Issue 39, 2016, Issue in Progress
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Monoclinic C2/m-20 carbon: a novel superhard sp3 carbon allotrope

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Abstract

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.

Graphical abstract: Monoclinic C2/m-20 carbon: a novel superhard sp3 carbon allotrope

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Article information


Submitted
23 Jan 2016
Accepted
16 Mar 2016
First published
17 Mar 2016

RSC Adv., 2016,6, 32740-32745
Article type
Paper

Monoclinic C2/m-20 carbon: a novel superhard sp3 carbon allotrope

M. J. Xing, B. H. Li, Z. T. Yu and Q. Chen, RSC Adv., 2016, 6, 32740
DOI: 10.1039/C6RA02081J

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