QPHT-graphene: A new two-dimensional metallic carbon allotrope

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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.
刊名	ELSEVIER SCIENCE BV
	2017-09-12
卷号	381 期号:34 页码:2845-2849
关键词	Two-dimensional Carbon Allotrope First-principles Calculations Elastic Properties Electronic Structure
ISSN号	0375-9601
英文摘要	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.
学科主题	Physics, Multidisciplinary
语种	英语
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79099]
专题	金属研究所_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.