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  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.
Skip Nav Destination
Research Article| September 20 2018
D-carbon: Ab initio study of a novel carbon allotrope
Andrey A. Golov;
Artem A. Kabanov ;
Dong Fan, Shaohua Lu, Andrey A. Golov, Artem A. Kabanov, Xiaojun Hu; D-carbon: Ab initio study of a novel carbon allotrope. J. Chem. Phys. 21 September 2018; 149 (11): 114702. https://doi.org/10.1063/1.5037380
Download citation file: