Body-Centered Orthorhombic C16: A Novel Topological Node-Line Semimetal

Jian Tao Wang, Hongming Weng, Simin Nie, Zhong Fang, Yoshiyuki Kawazoe, Changfeng Chen

Research output: Contribution to journalArticlepeer-review

128 Citations (Scopus)


We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp2 bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C16. Total-energy calculations show that bco-C16 is comparable to solid fcc-C60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp2 carbon allotrope can be regarded as a three-dimensional modification of graphite, and its simulated x-ray diffraction (XRD) pattern matches well a previously unexplained diffraction peak in measured XRD spectra of detonation and chimney soot, indicating its presence in the specimen. Electronic band structure calculations reveal that bco-C16 is a topological node-line semimetal with a single nodal ring. These findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest.

Original languageEnglish
Article number195501
JournalPhysical review letters
Issue number19
Publication statusPublished - 2016 May 11

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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