• 文献标题:   Three-Dimensional Crystalline Modification of Graphene in all-sp(2) Hexagonal Lattices with or without Topological Nodal Lines
  • 文献类型:   Article
  • 作  者:   WANG JT, QIAN YT, WENG HM, WANG EG, CHEN CF
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY LETTERS
  • ISSN:   1948-7185
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   7
  • DOI:   10.1021/acs.jpclett.9b00844
  • 出版年:   2019

▎ 摘  要

The discovery of fullerenes, nanotubes, and graphene has ignited tremendous interest in exploring additional all-sp(2) carbon networks with novel properties. Here we identify by ab initio calculations a new series of three-dimensional crystalline modification of carbon in all-sp(2) bonding networks that comprise trigonal polycyclic benzenoid nanoflakes in a 2n(2) (n >= 4) atom hexagonal cell. The resulting 32-, 50-, 72-, and 98-atom structures (termed as tr32, tr50, tr72, and tr98) in trigonal (P (3) over bar m1) symmetry are characterized as the crystalline modification of (n x n x 1)-graphene in AA stacking, which are energetically more stable than or comparable to the solid fcc-C-60 and (5,5) carbon nanotube. Electronic band structure calculations show that tr72 without 2d (1/3, 2/3, z) symmetric carbon atoms is a semiconductor, while tr32, tr50, and tr98 with 2d carbon atoms are topological nodal-line semimetals comprising nodal lines on the H-K-H' edge in the hexagonal Brillouin zone, as a three-dimensional extension of the Dirac point at the K-point in two-dimensional graphene. The present findings establish an additional crystalline modification of graphene in the all-sp(2) carbon allotrope family and offer insights into its outstanding structural and electronic properties.