title: H18 Carbon: A New Metallic Phase with sp2-sp3 Hybridized Bonding Network.
abstract: Design and synthesis of three-dimensional metallic carbons are currently one of the hot issues in contemporary condensed matter physics because of their fascinating properties. Here, based on first-principles calculations, we discover a novel stable metallic carbon allotrope (termed H18 carbon) in () symmetry with a mixed sp(2)-sp(3) hybridized bonding network. The dynamical stability of H18 carbon is verified by phonon mode analysis and molecular dynamics simulations, and its mechanical stability is analyzed by elastic constants, bulk modulus, and shear modulus. By simulating the x-ray diffraction patterns, we propose that H18 carbon would be one of the unidentified carbon phases observed in recent detonation experiments. The analysis of the band structure and density of states reveal that this new carbon phase has a metallic feature mainly due to the C atoms with sp(2) hybridization. This novel 3D metallic carbon phase is anticipated to be useful for practical applications such as electronic and mechanical devices.
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Chun-Xiang
authors.initials: CX
authors.lastname: Zhao
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China.|Center for Advanced Analysis and Computional Science, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Chun-Yao
authors.initials: CY
authors.lastname: Niu
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Zhi-Jie
authors.initials: ZJ
authors.lastname: Qin
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Xiao Yan
authors.initials: XY
authors.lastname: Ren
authors.affiliation: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Jian-Tao
authors.initials: JT
authors.lastname: Wang
authors.affiliation: Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.|Center for Advanced Analysis and Computional Science, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Jun-Hyung
authors.initials: JH
authors.lastname: Cho
authors.affiliation: International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China.|Center for Advanced Analysis and Computional Science, Zhengzhou University, Zhengzhou 450001, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Jia