Department of Physics, University of Science and Technology of China, Hefei 230026, China.
J Chem Phys. 2013 Jan 14;138(2):024502. doi: 10.1063/1.4773448.
Novel carbon allotropes are predicted by optionally substituting carbon atoms in diamond with carbon tetrahedrons. All these allotropes exhibit semiconducting properties, with bandgaps ranging from 3.2 to 4.7 eV. The calculated cohesive energy, mass density, and the bulk modulus are essentially related with the component of the tetrahedron units in these allotropes. In particular, we reveal the evolution of mechanical and electronic properties with the component of tetrahedrons for this family of crystalline carbon allotropes. This sheds a new light of tuning electronic and elastic properties of new allotropes by controlling the composition of carbon tetrahedrons. In addition, the calculated Raman spectra for these allotropes exhibit different features, and Raman characteristic modes for the tetrahedron units are addressed, which are available for identifying these allotropes in experiment.
新型碳同素异形体是通过在金刚石中选择性地用四面体取代碳原子来预测的。所有这些同素异形体都表现出半导体特性，带隙范围从 3.2 到 4.7 eV。计算得到的结合能、质量密度和体弹性模量与这些同素异形体中的四面体单元的组成基本相关。特别是，我们揭示了机械和电子性能随四面体组成的演变对于这种晶态碳同素异形体家族。这为通过控制四面体的组成来调节新同素异形体的电子和弹性性质提供了新的思路。此外，计算得到的这些同素异形体的拉曼光谱显示出不同的特征，并讨论了四面体单元的拉曼特征模式，这可用于在实验中识别这些同素异形体。
