Four superhard carbon allotropes: a first-principles study

Physical Chemistry Chemical Physics : PCCP
Chaoyu HeJianxin Zhong

Abstract

Using a generalized genetic algorithm, we propose four new sp(3) carbon allotropes with 5-6-7 (5-6-7-type Z-ACA and Z-CACB) or 4-6-8 (4-6-8-type Z4-A(3)B(1) and A4-A(2)B(2)) carbon rings. Their stability, mechanical and electronic properties are systematically studied using a first-principles method. We find that the four new carbon allotropes show amazing stability in comparison with the carbon phases proposed recently. Both 5-6-7-type Z-ACA and Z-CACB are direct band-gap semiconductors with band gaps of 2.261 eV and 4.196 eV, respectively. However, the 4-6-8-type Z4-A(3)B(1) and A4-A(2)B(2) are indirect band-gap semiconductors with band gaps of 3.105 eV and 3.271 eV, respectively. Their mechanical properties reveal that all the four carbon allotropes proposed in present work are superhard materials, which are comparable to diamond.

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Citations

Jul 12, 2012·Physical Chemistry Chemical Physics : PCCP·Chaoyu HeJianxin Zhong
Jul 23, 2013·Physical Chemistry Chemical Physics : PCCP·Miao ZhangQuan Li
Mar 29, 2013·The Journal of Chemical Physics·Xinxin ZhangYanming Ma
Jan 17, 2013·The Journal of Chemical Physics·L YangB C Pan
Aug 25, 2015·Scientific Reports·Da LiTian Cui
Jul 21, 2012·Scientific Reports·Yuejian WangKanani K M Lee
Mar 22, 2016·Physical Chemistry Chemical Physics : PCCP·Chaoyu HeJianxin Zhong
Sep 19, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jinhui ZhaiYongjun Tian
Jan 3, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yanqing GuoZhifeng Liu
Nov 29, 2012·Physical Chemistry Chemical Physics : PCCP·Chaoyu HeJianxin Zhong
Jun 17, 2016·Materials·Mengjiang XingQi Chen
Jul 19, 2012·Journal of the American Chemical Society·Zhisheng ZhaoYongjun Tian

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