4.8 Article

Spiro-graphene: A two-dimensional metallic carbon allotrope of fused pentagons

期刊

CARBON
卷 185, 期 -, 页码 404-409

出版社

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2021.09.033

关键词

2D C allotrope; Spiro-carbon; Dirac nodal line; Edge state

资金

  1. Japan Science and Technology Agency, Core Research for Evolutionary Science and Technology (JST-CREST) [JPMJCR1715, JPMJCR20B5]
  2. Japan Society for the Promotion of Science (JSPS KAKENHI) [JP21K14484, JP20K22323, JP20H00316, JP20H02080, JP20K05253, JP20H05664, JP16H06331]
  3. Joint Research Program on Zero-Emission Energy Research, Institute of Advanced Energy, Kyoto University
  4. Basic Research Support Program (S) , University of Tsukuba

向作者/读者索取更多资源

Using density functional theory, the geometric and electronic structure of polymerized spiro-graphene was explored, revealing its unique properties and relatively high stability compared to graphene, with distinctive electronic features.
Using density functional theory with the generalized gradient approximation, we explored the geometric and electronic structure of polymerized spiro [4,4]nonatetraene (spiro-graphene) as a possible two-dimensional carbon allotrope comprising sp(2) and sp(3) C atoms. By reflecting a shape of the hydrocarbon molecule, this two-dimensional allotrope has a covalent network of fused pentagons with nanometer-scale structural rippling. The covalent network is thermally and dynamically stable with a relatively high total energy, higher than graphene by 0.6 eV/atom. The spiro-graphene is a metal where two linear dispersion bands cross each other at the Fermi level. In addition to these linear dispersion bands, the covalent network possesses the Dirac nodal line just above the Fermi level and along the Brillouin zone boundary. Accordingly, the ribbons with zigzag edges derived from spiro-graphene possess edge states like those of graphene nanoribbons with zigzag edges. (C) 2021 Elsevier Ltd. All rights reserved.

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