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QPHT-graphene: A new two-dimensional metallic carbon allotrope
Wang, Xiao; Rong, Ju; Song, Yumin; Yu, Xiaohua; Zhan, Zhaolin; Deng, Jiushuai; Yu, XH (reprint author), Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China.
2017-09-12
发表期刊ELSEVIER SCIENCE BV
ISSN0375-9601
卷号381期号:34页码:2845-2849
摘要A new two-dimensional metallic carbon allotrope (QPHT-graphene) composed by quadrangular, pentagonal, hexagonal rings, and large tetradecagonal pores, has been predicted based on the first-principles calculations. The total energy, phonon spectra, and elastic constants calculations as well as MD simulations prove that QPHT-graphene is a metastable carbon phase and can exist at room temperature. The calculations on the mechanical properties show that QPHT-graphene possesses an anisotropic mechanical behavior, and is much softer than graphene. Both GGA-PBE and HSE06 calculations confirm that QPHT-graphene is a metallic carbon allotrope with a much higher electronic density of states of 0.15 eV/states per atom at the Fermi level due to the emergence of flat bands. The current prediction further broadens the list of planar metastable carbon allotropes. (C) 2017 Elsevier B.V. All rights reserved.; A new two-dimensional metallic carbon allotrope (QPHT-graphene) composed by quadrangular, pentagonal, hexagonal rings, and large tetradecagonal pores, has been predicted based on the first-principles calculations. The total energy, phonon spectra, and elastic constants calculations as well as MD simulations prove that QPHT-graphene is a metastable carbon phase and can exist at room temperature. The calculations on the mechanical properties show that QPHT-graphene possesses an anisotropic mechanical behavior, and is much softer than graphene. Both GGA-PBE and HSE06 calculations confirm that QPHT-graphene is a metallic carbon allotrope with a much higher electronic density of states of 0.15 eV/states per atom at the Fermi level due to the emergence of flat bands. The current prediction further broadens the list of planar metastable carbon allotropes. (C) 2017 Elsevier B.V. All rights reserved.
部门归属[wang, xiao ; rong, ju ; song, yumin ; yu, xiaohua ; zhan, zhaolin ; deng, jiushuai] kunming univ sci & technol, fac mat sci & engn, kunming 650093, yunnan, peoples r china ; [rong, ju] chinese acad sci, inst met res, shenyang 110016, liaoning, peoples r china
关键词Two-dimensional Carbon Allotrope First-principles Calculations Elastic Properties Electronic Structure
学科领域Physics, Multidisciplinary
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/79099
专题中国科学院金属研究所
通讯作者Yu, XH (reprint author), Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China.
推荐引用方式
GB/T 7714
Wang, Xiao,Rong, Ju,Song, Yumin,et al. QPHT-graphene: A new two-dimensional metallic carbon allotrope[J]. ELSEVIER SCIENCE BV,2017,381(34):2845-2849.
APA Wang, Xiao.,Rong, Ju.,Song, Yumin.,Yu, Xiaohua.,Zhan, Zhaolin.,...&Yu, XH .(2017).QPHT-graphene: A new two-dimensional metallic carbon allotrope.ELSEVIER SCIENCE BV,381(34),2845-2849.
MLA Wang, Xiao,et al."QPHT-graphene: A new two-dimensional metallic carbon allotrope".ELSEVIER SCIENCE BV 381.34(2017):2845-2849.
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