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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 sp2-sp3 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 sp2 hybridization. This novel 3D metallic carbon phase is anticipated to be useful for practical applications such as electronic and mechanical devices.
Highlights
Carbon has a variety of structural allotropes due to its ability of different hybridizations[1]
In order to check the stability of H18 carbon, we perform the analyses of total energy, phonon mode, and elastic constants as well as molecular dynamic (MD) simulations
From the projected density of states (PDOS) projected onto C1, C2 and C3 atoms [Fig. 7(b)], we find that the electronic states near EF dominantly involve the py character of C3
Summary
Carbon has a variety of structural allotropes due to its ability of different hybridizations[1]. Based on first-principles total-energy and phonon calculations[39,40,41,42,43,44,45,46], we discover a new stable 3D metallic carbon allotrope in P6/mmm (D61h) symmetry with a mixed sp2-sp[3] hybridized bonding network. This new phase is composed of eighteen atoms per hexagonal primitive cell (hereafter termed H18 carbon), having a larger atom density of 3.135 g/cm[3] compared to 2.28 g/cm[3] for graphite. The H18 carbon has great potential application in electronics, mechanics, and some other related fields due to its novel properties
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