H-18 Carbon: A New Metallic Phase with sp(2)-sp(3) 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 H-18 carbon) in P6/mmm (D-6h(1)) symmetry with a mixed sp(2)-sp(3) hybridized bonding network. The dynamical stability of H-18 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 H-18 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.