Li, Zhen-Zhen Chen, Jia Nie, Simin Xu, Lifang Mizuseki, Hiroshi Weng, Hongming Wang, Jian-Tao 2024-01-19T22:31:12Z 2024-01-19T22:31:12Z 2021-09-03 2018-07 0008-6223 https://pubs.kist.re.kr/handle/201004/121206 We identify by ab initio calculations a stable three-dimensional carbon allotrope that constructed by inserting benzene rings into the carbon-carbon bonds in a previously reported oC8 carbon. This new carbon phase has a 24-atom orthorhombic unit cell in Cmmm (D-2H(19)) symmetry and thus termed oC24. Phonon mode analysis confirms its dynamical stable. Total-energy calculations show that it is energetically stable comparable with (5,5) carbon nanotube. Detailed electronic band calculations reveal that oC24 is a topological node-line semimetal with two mirror-inversion symmetric nodal lines that go through the whole Brillouin zone in bulk and a projected surface flat band around the Fermi level. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties. (C) 2018 Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD ALLOTROPES STABILITY PHASES Orthorhombic carbon oC24: A novel topological nodal line semimetal Article 10.1016/j.carbon.2018.03.003 1 CARBON, v.133, pp.39 - 43 CARBON 133 39 43 scie scopus 000431010600007 2-s2.0-85043478594 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article ALLOTROPES STABILITY PHASES Carbon Nodal line semimetal Ab initio calculations