• 文献标题:   Geometric and Electronic Structures of Spiro-graphene Comprising Fused Pentagons and Octagons
  • 文献类型:   Article
  • 作  者:   OKADA S, CUONG NT, GAO YL, MARUYAMA M
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • ISSN:   0031-9015
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.7566/JPSJ.91.024602
  • 出版年:   2022

▎ 摘  要

Geometric and electronic structures of a two-dimensional covalent network, consisting of [5.5.5.5]-fenestratetraene and cyclooctatetraene frameworks, are studied, using density functional theory with the generalized gradient approximation. Because of these constituent units and their arrangement in a two-dimensional covalent network, this two-dimensional C allotrope has a metallic electronic structure with the Dirac nodal lines just below the Fermi level as in the case of other Spiro-graphene materials. This C sheet is thermally stable and has a relatively high total energy of approximately 600 meV/atom with respect to that of graphene, which is close to other spiro-graphene materials, owing to its rippled covalent networks of sp(2) and sp(3) C atoms.