Body-Centered Tetragonal C16: A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings

Yong Cheng, Xing Feng, Xiaoting Cao, Bin Wen, Qian Wang, Yoshiyuki Kawazoe, Puru Jena

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Researchers demonstrate body-centered tetragonal C16 as a novel topological node-line semimetallic carbon composed of tetrarings. To verify the stability of bct-C16, the total energy, phonon spectra, and elastic constants calculations as well as molecular dynamic (MD) simulations have been performed. Researchers find that bct-C16 is energetically metastable against graphite and diamond with 0.649 and 0.551 eV per atom higher in energy. This is caused by the higher ring strain in tetrarings.

Original languageEnglish
Article number1602894
JournalSmall
Volume13
Issue number12
DOIs
Publication statusPublished - 2017 Mar 28

Keywords

  • DFT calculations
  • carbon materials
  • topological semimetal

ASJC Scopus subject areas

  • Biotechnology
  • Biomaterials
  • Chemistry(all)
  • Materials Science(all)

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    Cheng, Y., Feng, X., Cao, X., Wen, B., Wang, Q., Kawazoe, Y., & Jena, P. (2017). Body-Centered Tetragonal C16: A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings. Small, 13(12), [1602894]. https://doi.org/10.1002/smll.201602894