College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou 310014, China.
Samara Center for Theoretical Materials Science (SCTMS), Samara University, 443011 Samara, Russia.
J Chem Phys. 2018 Sep 21;149(11):114702. doi: 10.1063/1.5037380.
By means of computations and the global minimum structure search method, we have investigated structural, mechanical, and electronic properties of D-carbon, a crystalline orthorhombic carbon allotrope (space group [ ] with 6 atoms per cell). Total-energy calculations demonstrate that D-carbon is energetically more favorable than the previously proposed T 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.
通过计算和全局最小结构搜索方法，我们研究了 D-碳的结构、力学和电子性质，D-碳是一种晶态正交碳同素异形体（空间群[ ]，每个单元有 6 个原子）。总能量计算表明，D-碳在能量上比以前提出的 T 结构（每个单元有 6 个原子）以及许多其他结构更有利。这种新型相在零压力下是动力学、力学和热稳定的，在超过 63.7GPa 时比石墨更稳定。D-碳是一种半导体，带隙为 4.33eV，小于金刚石的带隙（5.47eV）。模拟的 X 射线衍射图与先前在烟囱或爆震烟尘中的实验数据吻合良好，表明其在样品中可能存在。
