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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
Source PublicationELSEVIER SCIENCE BV
ISSN0375-9601
Volume381Issue:34Pages:2845-2849
AbstractA 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.
description.department[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
KeywordTwo-dimensional Carbon Allotrope First-principles Calculations Elastic Properties Electronic Structure
Subject AreaPhysics, Multidisciplinary
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79099
Collection中国科学院金属研究所
Corresponding AuthorYu, XH (reprint author), Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China.
Recommended Citation
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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