论文标题
新型的超硬四方八核C8靠近钻石的钻石
Novel Ultra-hard tetragonal Octacarbon C8 close to Diamond from First Principles
论文作者
论文摘要
新型的超硬碳同素异形物是通过钻石等机械，动态和热特性提出的。基于密度功能理论DFT内计算的能量标准，四方C8化学计量学被确定为一个角落共享C4四面体的凝聚力网络，该网络由表现出SP3样碳杂交的电荷密度投影所示。新的同素是机械（弹性常数）和动态（声子）稳定的，它与文献中的钻石的实验数据非常吻合，表现出热能（热容量CV）。从使用的使用模型来评估维克斯硬度，对于新的同素质量，假设有钻石的较大范围。电子带结构的计算显示了5 eV的大带隙（如钻石）的绝缘行为。
Novel ultra-hard carbon allotrope is proposed with mechanical, dynamic, and thermal properties like diamond. Based on energy criteria from computations within density functional theory DFT, tetragonal C8 stoichiometry is identified as a cohesive network of corner sharing C4 tetrahedra illustrated by charge density projections exhibiting sp3-like carbon hybridization. The new allotrope is mechanically (elastic constants) and dynamically (phonons) stable, exhibiting thermal properties (heat capacity CV) in close agreement with experimental data of diamond from the literature. From the used models to evaluate Vickers hardness, a larger magnitude with respect diamond is hypothesized for the new allotrope. Electronic band structure calculations show insulating behavior with large band gap of 5 eV like diamond.
