• 文献标题:   New 2D nanosheets based on the octa-graphene
  • 文献类型:   Article
  • 作  者:   FABRIS GSL, PASKOCIMAS CA, SAMBRANO JR, PAUPITZ R
  • 作者关键词:   octagraphene, density functional theory, electronic structure, raman
  • 出版物名称:   JOURNAL OF SOLID STATE CHEMISTRY
  • ISSN:   0022-4596 EI 1095-726X
  • 通讯作者地址:   Sao Paulo State Univ UNESP
  • 被引频次:   0
  • DOI:   10.1016/j.jssc.2020.121534
  • 出版年:   2020

▎ 摘  要

A class of 2D structures based on the architecture of the so called octa-graphene is proposed and theoretically investigated for the first time. The building blocks used to construct these structures are butadienes and linear carbon chains, with alternate single and triple bonds. The density functional theory (DFT) with periodic conditions is applied to study the electronic, structural, elastic and vibrational properties. These structures are stable and have interesting mechanical properties, as a large stiffness described by a 2D Young modulus varying within the range 116.00(N /m)