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.
	2017-09-12
发表期刊	ELSEVIER SCIENCE BV
ISSN	0375-9601
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
WOS记录号	WOS:000408180300014
引用统计	被引频次：39[WOS] [WOS记录] [WOS相关记录]
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.