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

We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp(2) bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C-16. Total-energy calculations show that bco-C-16 is comparable to solid fcc-C-60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp(2) 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-C-16 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.