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- W3100211132 abstract "By means of ab initio computations and the global minimum structure search method, we have investigated structural, mechanical, and electronic properties of D-carbon, a crystalline orthorhombic sp3 carbon allotrope (space group Pmma [D2h5] with 6 atoms per cell). Total-energy calculations demonstrate that D-carbon is energetically more favorable than the previously proposed T6 structure (with 6 atoms per cell) as well as many others. This novel phase is dynamically, mechanically, and thermally stable at zero pressure and more stable than graphite beyond 63.7 GPa. D-carbon is a semiconductor with a bandgap of 4.33 eV, less than diamond’s gap (5.47 eV). The simulated X-ray diffraction pattern is in satisfactory agreement with previous experimental data in chimney or detonation soot, suggesting its possible presence in the specimen." @default.
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- W3100211132 date "2018-09-20" @default.
- W3100211132 modified "2023-09-23" @default.
- W3100211132 title "D-carbon: <i>Ab initio</i> study of a novel carbon allotrope" @default.
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- W3100211132 doi "https://doi.org/10.1063/1.5037380" @default.
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