QPHT-graphene: A new two-dimensional metallic carbon allotrope
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：金属研究所
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